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cholesta-5,7-dien-3beta-ol 3-sulfate

PropertiesImage
MNX_IDMNXM39090 Image of MNXM39090
referencechebi:183157
formulaC27H44O4S
global charge0
mol weight464.712
InChIKeyNKPUIOFQRISSOL-DDPQNLDTSA-N
InChIInChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1 Image of MNXM39090
SMILES (mnx)[CH3:1][CH:18]([CH3:2])[CH2:7][CH2:6][CH2:8][C@@H:19]([CH3:3])[C@H:23]1[CH2:11][CH2:12][C@H:24]2[C:22]3=[CH:10][CH:9]=[C:20]4[CH2:17][C@@H:21]([O:31][S:32]([OH:28])(=[O:29])=[O:30])[CH2:13][CH2:15][C@:26]4([CH3:4])[C@H:25]3[CH2:14][CH2:16][C@:27]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:183157
chebi:183157
NKPUIOFQRISSOL-DDPQNLDTSA-N 		cholesta-5,7-dien-3beta-ol 3-sulfate
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate

lipidmaps:LMST03010067
lipidmapsM:LMST03010067
NKPUIOFQRISSOL-DDPQNLDTSA-N 		7-Dehydrocholesterol-3-sulfate ester
cholesta-5,7-dien-3beta-ol 3-sulfate