(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid

C30H46O28 — CID 171123365

IUPAC(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]4O)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@@H]2C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H46O28/c1-3-5(32)7(34)13(40)27(50-3)53-16-15(42)21(56-28-14(41)8(35)6(33)4(2-31)51-28)30(58-22(16)25(47)48)57-20-12(39)10(37)18(24(45)46)54-29(20)55-19-11(38)9(36)17(23(43)44)52-26(19)49/h3-22,26-42,49H,2H2,1H3,(H,43,44)(H,45,46)(H,47,48)/t3-,4+,5+,6+,7+,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20+,21+,22-,26-,27-,28+,29+,30-/m0/s1
InChIKeyVNRXHVOSQIICCN-HYWLBPRKSA-N
MW854.67 g/mol
LogP-10.62
Rot. Bonds12

About (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 171123365) has the molecular formula C30H46O28 and a molecular weight of 854.67 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
PubChem CID171123365
Molecular FormulaC30H46O28
Molecular Weight854.67 g/mol
Exact Mass854.22
IUPAC Name(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]4O)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@@H]2C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H46O28/c1-3-5(32)7(34)13(40)27(50-3)53-16-15(42)21(56-28-14(41)8(35)6(33)4(2-31)51-28)30(58-22(16)25(47)48)57-20-12(39)10(37)18(24(45)46)54-29(20)55-19-11(38)9(36)17(23(43)44)52-26(19)49/h3-22,26-42,49H,2H2,1H3,(H,43,44)(H,45,46)(H,47,48)/t3-,4+,5+,6+,7+,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20+,21+,22-,26-,27-,28+,29+,30-/m0/s1
InChIKeyVNRXHVOSQIICCN-HYWLBPRKSA-N
XLogP-10.62
TPSA457.96 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.67
LogP ≤ 5-10.62
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Analyze (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 171122454
(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848142
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91855945
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91860774
(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(3R,4R,5R,6S)-2,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91858086
(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852108
6-[2-[2-carboxy-4,5-dihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990335
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-methyl-6-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171122424
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91855230
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-4-[(2R,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91857363
(2S,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 91848298
(2S,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91848628

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid (CID 171123365) is (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]4O)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@@H]2C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VNRXHVOSQIICCN-HYWLBPRKSA-N. The full InChI is InChI=1S/C30H46O28/c1-3-5(32)7(34)13(40)27(50-3)53-16-15(42)21(56-28-14(41)8(35)6(33)4(2-31)51-28)30(58-22(16)25(47)48)57-20-12(39)10(37)18(24(45)46)54-29(20)55-19-11(38)9(36)17(23(43)44)52-26(19)49/h3-22,26-42,49H,2H2,1H3,(H,43,44)(H,45,46)(H,47,48)/t3-,4+,5+,6+,7+,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20+,21+,22-,26-,27-,28+,29+,30-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 854.67 g/mol, XLogP of -10.62, 12 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).