(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid
CAS Registry Number®
182682-95-7
CAS Name
(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acidMolecular Formula
C37H52O7Molecular Mass
608.80Cite this Page
(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=182682-95-7 (retrieved ) (CAS RN: 182682-95-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/t22-,23+,26+,27-,28+,29+,30-,34-,35+,36+,37-/m0/s1
InChIKey
InChIKey=MKDOBXUKRMFQNI-JFJOLGLVSA-N
SMILES
C(O)(=O)[C@]12[C@@]([C@@]3([C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C=C6)C5)[H])[H])[H])([C@H](C(C)=C)CC2)[H]
Canonical SMILES
O=C(OC1CC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C(C)(C)C1O)C6=CC=C(O)C(O)=C6
Other Names for this Substance
- Lup-20(29)-en-28-oic acid, 2-[(3,4-dihydroxybenzoyl)oxy]-3-hydroxy-, (2α,3β)-
- (2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid
- 2-O-Protocatechuoylalphitolic acid
- 2-O-(3,4-Dihydroxybenzoyl)alphitolic acid