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23-trans-p-Coumaroyloxytormentic acid

PropertiesImage
MNX_IDMNXM117061 Image of MNXM117061
referencechebi:168707
formulaC39H54O8
global charge0
mol weight650.853
InChIKeySWEBUECVVVXRRV-NTEUORMPSA-N
InChIInChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C5CCC43C)C2C1(C)O
MNX internals
InChI (mnx)InChI=1/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+/t23?,27?,28?,29?,31?,32?,34?,35?,36?,37?,38?,39? Image of MNXM117061
SMILES (mnx)[CH3:1][CH:23]1[CH2:15][CH2:18][C:39]2([C:33](=[O:44])[OH:45])[CH2:20][CH2:19][C:36]3([CH3:4])[C:26](=[CH:12][CH2:13][CH:29]4[C:34]5([CH3:2])[CH2:21][CH:27]([OH:41])[CH:32]([OH:43])[C:35]([CH3:3])([CH2:22][O:47][C:30](/[CH:14]=[CH:9]/[C:24]6=[CH:8][CH:11]=[C:25]([OH:40])[CH:10]=[CH:7]6)=[O:42])[CH:28]5[CH2:16][CH2:17][C:37]43[CH3:5])[CH:31]2[C:38]1([CH3:6])[OH:46]
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:168707
chebi:168707
SWEBUECVVVXRRV-NTEUORMPSA-N 		23-trans-p-Coumaroyloxytormentic acid
1,10,11-trihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
hmdb:HMDB0040682
SWEBUECVVVXRRV-NTEUORMPSA-N 		23-trans-p-Coumaroyloxytormentic acid
1,10,11-Trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
23-trans-p-Coumaroyloxytormentate

hmdb:HMDB40682 		secondary/obsolete/fantasy identifier