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(Q76423568)
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English
methyl (4R)-4-[(5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
cholanoid
1 reference
based on heuristic
inferred from SMILES
mass
404.29265975999994
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
Methyl 7|A-Hydroxy-3-ketocholanoate
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₅H₄₀O₄
0 references
canonical SMILES
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CCC12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
0 references
Identifiers
InChI
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1
0 references
InChIKey
XHRLTYUHWGHDCJ-JFRFJXPMSA-N
0 references
PubChem CID
14077678
1 reference
matched by identifier from
InChIKey
InChIKey
XHRLTYUHWGHDCJ-JFRFJXPMSA-N
ChEBI ID
179144
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1
UniChem compound ID
9760577
1 reference
stated in
UniChem
LIPID MAPS ID
LMST04070028
1 reference
stated in
LIPID MAPS
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
retrieved
30 June 2018
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