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Glycochenodeoxycholate

MNXM2379 is deprecated and here replaced by MNXM732861
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM732861 Image of MNXM732861
referencebiggM:gdchola
formulaC26H42NO5
global charge-1
mol weight448.624
InChIKeyGHCZAUBVMUEKKP-ZITKRNEBSA-M
InChIInChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17+,18+,19?,20?,21+,24?,25-,26+/m0/s1
SMILESC[C@@H](CCC(=O)NCC(=O)[O-])[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
MNX internals
InChI (mnx)InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18+,19?,20?,21+,24?,25-,26+/m0/s1 Image of MNXM732861
SMILES (mnx)[CH3:1][C@@H:15]([CH2:4][CH2:7][C:22](=[N:27][CH2:14][C:23](=[O:31])[OH:32])[OH:30])[C@H:18]1[CH2:5][CH2:6][CH:19]2[CH:24]3[CH:20]([CH2:9][CH2:11][C@:26]12[CH3:3])[C@@:25]1([CH3:2])[CH2:10][CH2:8][C@@H:17]([OH:28])[CH2:12][C@H:16]1[CH2:13][C@H:21]3[OH:29]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:gdchola
biggM:gdchola
GHCZAUBVMUEKKP-ZITKRNEBSA-M 		Glycochenodeoxycholate

biggM:M_gdchola 		secondary/obsolete/fantasy identifier