(Q104912792)

English

(2S)-2-[(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-(7,12-Dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

376.224974124 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₃₂O₅

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canonical SMILES

O=C(O)C(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C

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isomeric SMILES

C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O

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found in taxon

Nocardioides simplex

1 reference

stated in

Transformation of cholic acid by Arthrobacter simplex

Identifiers

InChI

InChI=1S/C22H32O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h8,11,14-19,24-25H,4-7,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1

0 references

InChIKey

AIHZGBQMMTZCDW-QYVBNZPWSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AIHZGBQMMTZCDW-QYVBNZPWSA-N

(Q104912792)

(2S)-2-[(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

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