2-O-E-p-coumaroyl alphitolic acid (Q27134144)

CHEBI:65662 (English)

(1R,3aS,5aR,5bR,7aR,9R,10R,11aS,11bR,13aR,13bS)-9-hydroxy-10-[(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

7 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₄O₆

1 reference

CHEBI:65662 (English)

7 October 2016

canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C(=O)O

1 reference

CHEBI:65662 (English)

7 October 2016

isomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C(=O)O

1 reference

CHEBI:65662 (English)

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(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40,42H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

CHEBI:65662 (English)

LCHMSLHVXVQJDG-GLDUGTPFSA-N

7 October 2016

InChIKey

2 references

CHEBI:65662 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2alpha,3beta)-3-Hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-oic acid (English)

7 October 2016

2 references

CHEBI:65662 (English)

matched by identifier from

7 October 2016

InChIKey

LCHMSLHVXVQJDG-GLDUGTPFSA-N

Reaxys registry number

10410488

1 reference

2-O-E-p-coumaroyl alphitolic acid (English)

7 October 2016

ChEBI ID

65662

mapping relation type

2 references

2-O-E-p-coumaroyl alphitolic acid (English)