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allocholate

MNXM450 is deprecated and here replaced by MNXM1371682
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371682 Image of MNXM1371682
referencechebi:137661
formulaC24H39O5
global charge-1
mol weight407.571
InChIKeyBHQCQFFYRZLCQQ-PGHAKIONSA-M
InChIInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 Image of MNXM1371682
SMILES (mnx)[CH3:1][C@H:13]([CH2:4][CH2:7][C:21](=[O:28])[OH:29])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@H:22]3[C@H:18]([CH2:12][C@H:20]([OH:27])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C@@H:15]([OH:25])[CH2:10][C@@H:14]1[CH2:11][C@H:19]3[OH:26]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:137661
chebi:137661
BHQCQFFYRZLCQQ-PGHAKIONSA-M 		allocholate
(3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oate
3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oate
5alpha-cholate

seed.compound:cpd17836
seedM:cpd17836
BHQCQFFYRZLCQQ-PGHAKIONSA-M 		Allocholate
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid
3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oic acid
5alpha-cholic acid
Allocholic acid
allocholate
allocholic acid
hmdb:HMDB0000505
BHQCQFFYRZLCQQ-PGHAKIONSA-N 		Allocholic acid
(3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oate
(3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid
(3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oate
(3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid
(3alpha,5alpha,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate
(3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oate
(3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oic acid
(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate
(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oic acid
(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oate
(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-Oic acid
(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
3a,7a,12a-Trihydroxy-5a-cholanoate
3a,7a,12a-Trihydroxy-5a-cholanoic acid
3a,7a,12a-Trihydroxy-5b-cholan-24-Oate
3a,7a,12a-Trihydroxy-5b-cholan-24-Oic acid
3a,7a,12a-Trihydroxycholanate
3a,7a,12a-Trihydroxycholanic acid
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoate
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid
5a-Cholate
5a-Cholic acid
5alpha-Allocholic acid
5alpha-Cholate
5alpha-Cholic acid
5alpha-allocholic acid
Allocholate

lipidmaps:LMST04010092
lipidmapsM:LMST04010092
BHQCQFFYRZLCQQ-PGHAKIONSA-N 		Allocholic acid
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid
ACA
AlloCA
O5
ST 24:1

kegg.compound:C17737
keggC:C17737
BHQCQFFYRZLCQQ-PGHAKIONSA-N 		Allocholic acid
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid
Allocholate

SLM:000597908
slm:000597908
BHQCQFFYRZLCQQ-PGHAKIONSA-M 		allocholate

metacyc.compound:CPD-16581
metacycM:CPD-16581
BHQCQFFYRZLCQQ-PGHAKIONSA-M 		allocholate
3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oic acid
5alpha-cholic acid
allocholic acid

CHEBI:81308
chebi:81308
BHQCQFFYRZLCQQ-PGHAKIONSA-N 		allocholic acid
(3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid
3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oic acid
5alpha-cholic acid

hmdb:HMDB00505
keggC:M_C17737
seedM:M_cpd17836 		secondary/obsolete/fantasy identifier