(Q105010513)

English

(2S)-2-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,12-dioxo-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

2-(10,13-dimethyl-3,12-dioxo-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

356.198759376 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₂₈O₄

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canonical SMILES

O=C1C=C2C=CC3C(CC(=O)C4(C)C(CCC34)C(C(=O)O)C)C2(C)CC1

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isomeric SMILES

C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C

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found in taxon

Nocardioides simplex

1 reference

stated in

Transformation of cholic acid by Arthrobacter simplex

Identifiers

InChI

InChI=1S/C22H28O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h4-5,10,12,15-18H,6-9,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,21-,22+/m0/s1

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InChIKey

GKYNTHGILUMXQI-GANVMJIZSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GKYNTHGILUMXQI-GANVMJIZSA-N

(Q105010513)

(2S)-2-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,12-dioxo-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

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Identifiers

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