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celasdin B

PropertiesImage
MNX_IDMNXM103627 Image of MNXM103627
referencechebi:65605
formulaC30H50O3
global charge0
mol weight458.727
InChIKeyZGPGTQGECMDFNI-OJEITCFUSA-N
InChIInChI=1S/C30H50O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)13-14-28(6)23-16-25(2,3)12-15-30(23,18-31)24(33)17-29(22,28)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23-,24+,26+,27-,28-,29+,30+/m0/s1
SMILESC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@]12C
MNX internals
InChI (mnx)InChI=1/C30H50O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)13-14-28(6)23-16-25(2,3)12-15-30(23,18-31)24(33)17-29(22,28)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23-,24+,26+,27-,28-,29+,30+/m0/s1 Image of MNXM103627
SMILES (mnx)[CH3:1][C@H:19]1[C:20](=[O:32])[CH2:8][CH2:9][C@@H:21]2[C@:26]1([CH3:4])[CH2:11][CH2:10][C@H:22]1[C@@:27]2([CH3:5])[CH2:13][CH2:14][C@@:28]2([CH3:6])[C@@H:23]3[CH2:16][C:25]([CH3:2])([CH3:3])[CH2:12][CH2:15][C@:30]3([CH2:18][OH:31])[C@H:24]([OH:33])[CH2:17][C@:29]12[CH3:7]
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:65605
chebi:65605
ZGPGTQGECMDFNI-OJEITCFUSA-N 		celasdin B
(4R,4aS,6aS,6bR,8R,8aS,12aS,12bS,14aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4a,6b,11,11,12b,14a-heptamethylicosahydropicen-3(2H)-one