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11-deoxoglycyrrhetinate

MNXM97372 is deprecated and here replaced by MNXM1372155
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1372155 Image of MNXM1372155
referencemetacycM:CPD-14486
formulaC30H48O3
global charge0
mol weight456.711
InChIKeyJZFSMVXQUWRSIW-YHSIJDKQSA-N
InChIInChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1
SMILESCC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1 Image of MNXM1372155
SMILES (mnx)[CH3:1][C:25]1([CH3:2])[CH:21]2[CH2:10][CH2:13][C@:30]3([CH3:7])[CH:22]([CH2:9][CH:8]=[C:19]4[C@@H:20]5[CH2:18][C@@:27]([CH3:4])([C:24](=[O:32])[OH:33])[CH2:15][CH2:14][C@:26]5([CH3:3])[CH2:16][CH2:17][C@:29]43[CH3:6])[C@@:28]2([CH3:5])[CH2:12][CH2:11][C@@H:23]1[OH:31]
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

metacyc.compound:CPD-14486
metacycM:CPD-14486
JZFSMVXQUWRSIW-YHSIJDKQSA-N 		11-deoxoglycyrrhetinate
11-deoxoglycyrrhetinic acid