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3-Hexadecanoyloleanolic acid

PropertiesImage
MNX_IDMNXM117432 Image of MNXM117432
referencehmdb:HMDB0036967
formulaC46H78O4
global charge0
mol weight695.126
InChIKeyWAESUNHGNAUFBW-UHFFFAOYSA-N
InChIInChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49)
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C
MNX internals
InChI (mnx)InChI=1/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49)/t35?,36?,37?,38?,43?,44?,45?,46? Image of MNXM117432
SMILES (mnx)[CH3:1][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][C:39](=[O:47])[O:50][CH:38]1[CH2:26][CH2:27][C:43]2([CH3:6])[CH:36]([CH2:25][CH2:28][C:45]3([CH3:8])[CH:37]2[CH2:24][CH:23]=[C:34]2[CH:35]4[CH2:33][C:41]([CH3:2])([CH3:3])[CH2:29][CH2:31][C:46]4([C:40](=[O:48])[OH:49])[CH2:32][CH2:30][C:44]23[CH3:7])[C:42]1([CH3:4])[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
hmdb:HMDB0036967
WAESUNHGNAUFBW-UHFFFAOYSA-N 		3-Hexadecanoyloleanolic acid
10-(Hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
3-Hexadecanoyloleanolate

hmdb:HMDB36967 		secondary/obsolete/fantasy identifier