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3-O-p-trans-Coumaroylalphitolic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM117587

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₉H₅₄O₆

charge

mass

618.39204

reference

chebi:168388

InChIKey

AQHKWALTXQHZKK-XNTDXEJSSA-N

InChI

InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+

SMILES

C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)C5CCC43C)C12

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:168388 chebi:168388	3-O-p-trans-Coumaroylalphitolic acid 10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
hmdb:HMDB0036299	3-O-p-trans-Coumaroylalphitolic acid 16-Hydroxy-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate 16-hydroxy-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid 3-O-p-trans-Coumaroylalphitolate
hmdb:HMDB36299	secondary/obsolete/fantasy identifier