Search MNXref
 Feedback

(25R)-3-oxocholest-4-en-26-oate

PropertiesImage
MNX_IDMNXM100988 Image of MNXM100988
referencechebi:71570
formulaC27H41O3
global charge-1
mol weight413.622
InChIKeyPSXQJZDFWDKBIP-MNVVPKPGSA-M
InChIInChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1
SMILESC[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1 Image of MNXM100988
SMILES (mnx)[CH3:1][C@H:17]([CH2:6][CH2:5][CH2:7][C@@H:18]([CH3:2])[C:25](=[O:29])[OH:30])[C@H:22]1[CH2:10][CH2:11][C@H:23]2[C@@H:21]3[CH2:9][CH2:8][C:19]4=[CH:16][C:20](=[O:28])[CH2:12][CH2:14][C@:26]4([CH3:3])[C@H:24]3[CH2:13][CH2:15][C@:27]12[CH3:4]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)11
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71570
chebi:71570
PSXQJZDFWDKBIP-MNVVPKPGSA-M 		(25R)-3-oxocholest-4-en-26-oate
(25R),26-3-keto-4-cholestenoate
(25R)-3-ketocholest-4-en-26-oate
(25R)-Delta(4)-dafachronate
(5alpha,25R)-3-oxocholest-4-en-26-oate

kegg.compound:C20839
keggC:C20839
PSXQJZDFWDKBIP-MNVVPKPGSA-N 		(25R)-3-Oxocholest-4-en-26-oate
3-Oxo-4-cholesten-26-oate
3-Oxo-4-cholesten-26-oic acid

seed.compound:cpd32634
seedM:cpd32634
PSXQJZDFWDKBIP-MNVVPKPGSA-M 		(25R)-3-oxo-4-cholesten-26-oate
(25R)-3-oxocholest-4-en-26-oate
(25R)-3-oxocholest-4-en-26-oic acid

metacyc.compound:CPD-19067
metacycM:CPD-19067
PSXQJZDFWDKBIP-MNVVPKPGSA-M 		(25R)-3-oxocholest-4-en-26-oate
(25R)-3-oxo-4-cholesten-26-oate
(25R)-3-oxocholest-4-en-26-oic acid
(25R)-Delta4-dafachronate
cholest-4-en-3-one-26-oate

SLM:000000211
slm:000000211
PSXQJZDFWDKBIP-MNVVPKPGSA-M 		(25R)-Delta(4)-dafachronate

CHEBI:71613
chebi:71613
PSXQJZDFWDKBIP-MNVVPKPGSA-N 		(25R)-Delta(4)-dafachronic acid
(25R),26-3-keto-4-cholestenoic acid
(25R)-3-ketocholest-4-en-26-oic acid
(5alpha,25R)-3-oxocholest-4-en-26-oic acid

lipidmaps:LMST04030217
lipidmapsM:LMST04030217
PSXQJZDFWDKBIP-MNVVPKPGSA-N 		(25R)-Delta(4)-dafachronic acid
(25R)-3-ketocholest-4-en-26-oic acid
(25R)-3-oxocholest-4-en-26-oic acid
O3
ST 27:3

keggC:M_C20839
seedM:M_cpd32634 		secondary/obsolete/fantasy identifier