(Q76755472)

English

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

chemical compound

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Statements

instance of

type of chemical entity

0 references

1 reference

360.1936739959999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₁H₂₈O₅

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canonical SMILES

CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)C(=O)O)CCC12

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)C(=O)O)C)O

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Identifiers

InChI

InChI=1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,20-,21-/m0/s1

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InChIKey

JBTKFLIEKACQQE-VHKLNFGVSA-N

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PubChem CID

68126051

1 reference

matched by identifier from

InChIKey

JBTKFLIEKACQQE-VHKLNFGVSA-N

ChEBI ID

193387

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,20-,21-/m0/s1

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

retrieved

30 June 2018

(Q76755472)

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

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