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betulone

PropertiesImage
MNX_IDMNXM103191 Image of MNXM103191
referencechebi:67824
formulaC30H48O2
global charge0
mol weight440.712
InChIKeyJYDNKGUBLIKNAM-CNRMHUMKSA-N
InChIInChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
MNX internals
InChI (mnx)InChI=1/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 Image of MNXM103191
SMILES (mnx)[CH2:1]=[C:19]([CH3:2])[C@@H:20]1[CH2:10][CH2:15][C@:30]2([CH2:18][OH:31])[CH2:17][CH2:16][C@:28]3([CH3:6])[C@H:21]([CH2:8][CH2:9][C@@H:23]4[C@@:27]5([CH3:5])[CH2:13][CH2:12][C:24](=[O:32])[C:26]([CH3:3])([CH3:4])[C@@H:22]5[CH2:11][CH2:14][C@:29]43[CH3:7])[C@@H:25]12
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:67824
chebi:67824
JYDNKGUBLIKNAM-CNRMHUMKSA-N 		betulone