(Q76613719)

English

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,15S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-15-yl]oxy]oxane-2-carboxylic acid

chemical compound

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instance of

type of chemical entity

0 references

1 reference

464.20463260399987 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₄H₃₂O₉

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canonical SMILES

CC12CCC3C4CCC(=O)C=C4CCC3C1C(OC1OC(C(=O)O)C(O)C(O)C1O)CC2=O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](CC2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35

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Identifiers

InChI

InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1

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InChIKey

ADQUXZRKOKKULD-CZOXBATISA-N

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CAS Registry Number

131749-23-0

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stated in

CAS (formerly Chemical Abstracts Service)

retrieved

25 January 2022

PubChem CID

44263360

1 reference

matched by identifier from

InChIKey

ADQUXZRKOKKULD-CZOXBATISA-N

ChEBI ID

166759

mapping relation type

exact match

2 references

stated in

ChEBI release 2021-03-01

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1

1 reference

Human Metabolome Database ID

HMDB0010353

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

ADQUXZRKOKKULD-CZOXBATISA-N

1 reference

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

retrieved

30 June 2018

(Q76613719)

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,15S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-15-yl]oxy]oxane-2-carboxylic acid

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