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

MNXM100992 is deprecated and here replaced by MNXM725965
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM725965 Image of MNXM725965
referencechebi:71541
formulaC27H41O3
global charge-1
mol weight413.622
InChIKeyPSXQJZDFWDKBIP-KMPPVSSLSA-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(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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 MNXM725965
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)10
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71541
chebi:71541
PSXQJZDFWDKBIP-KMPPVSSLSA-M 		(25S)-3-oxocholest-4-en-26-oate
(25S),26-3-keto-4-cholestenoate
(25S)-3-ketocholest-4-en-26-oate
(25S)-Delta(4)-dafachronate
Delta(4)-DA
Delta(4)-dafachronate
dafa#2 anion
dafa#2(1-)

metacyc.compound:CPD-13689
metacycM:CPD-13689
PSXQJZDFWDKBIP-KMPPVSSLSA-M 		(25S)-3-oxocholest-4-en-26-oate
(25S)-3-oxo-4-cholesten-26-oate
(25S)-3-oxocholest-4-en-26-oic acid

CHEBI:71560
chebi:71560
PSXQJZDFWDKBIP-KMPPVSSLSA-N 		(25S)-Delta(4)-dafachronic acid
(+)-(25S)-3-keto-cholest-4-en-26-oic acid
(+)-(25S)-3-oxocholest-4-en-26-oic acid
(25S),26-3-keto-4-cholestenoic acid
(25S)-3-keto-cholest-4-en-26-oic acid
(25S)-3-oxocholest-4-en-26-oic acid
Delta(4)-DA
Delta(4)-dafachronic acid
dafa#2
dafa#4

lipidmaps:LMST04030221
lipidmapsM:LMST04030221
PSXQJZDFWDKBIP-KMPPVSSLSA-N 		(25S)-Delta(4)-dafachronic acid
(25S)-3-oxocholest-4-en-26-oic acid
O3
ST 27:3

SLM:000000139
slm:000000139
PSXQJZDFWDKBIP-KMPPVSSLSA-M 		(25S)-Delta4-dafachronate

seed.compound:cpd23997
seedM:cpd23997
PSXQJZDFWDKBIP-KMPPVSSLSA-M 		3-oxocholest-4-en-26-oate
(25S)-3-oxo-4-cholesten-26-oate
(25S)-3-oxocholest-4-en-26-oate
(25S)-3-oxocholest-4-en-26-oic acid
3-oxocholest-4-en-26-oic acid

kegg.compound:C21076
keggC:C21076
PSXQJZDFWDKBIP-KMPPVSSLSA-N 		Delta4-Dafachronic acid
(25S),26-3-Keto-4-cholestenoic acid
(25S)-3-Oxocholest-4-en-26-oate
(25S)-Delta4-Dafachronic acid

keggC:M_C21076
seedM:M_cpd23997 		secondary/obsolete/fantasy identifier