(Q76294434)

English

(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

3-methyl-9,10-secocholestane steroid

1 reference

inferred from

3-methyl-9,10-secocholestane steroid

mass

414.3497807119999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₈H₄₆O₂

0 references

canonical SMILES

C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(C)CC1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@@H]1C[C@@H](C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C1)O

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found in taxon

brown rat

1 reference

reference URL

https://www.ebi.ac.uk/metabolights/MTBLS2721

Identifiers

InChI

InChI=1S/C28H46O2/c1-19-17-23(21(3)26(29)18-19)12-11-22-10-8-16-28(6)24(13-14-25(22)28)20(2)9-7-15-27(4,5)30/h11-12,19-20,24-26,29-30H,3,7-10,13-18H2,1-2,4-6H3/b22-11+,23-12-/t19-,20+,24+,25-,26-,28+/m0/s1

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InChIKey

CFTBOPSKSDQDCX-RBYOMADFSA-N

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1 reference

1 reference

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

retrieved

30 June 2018

(Q76294434)

(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol

Statements

Identifiers

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