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Substance Name: Phytolaccagenic acid
RN: 54928-05-1
UNII: 4L8N263YKD
InChIKey: YAGYBNOEVSEGSL-HGDAMUQJSA-N

Molecular Formula

  • C31-H48-O6

Molecular Weight

  • 516.7142
 
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Names and Synonyms

Name of Substance

  • Phytolaccagenic acid

Synonyms

  • Phytolaccinic acid
  • UNII-4L8N263YKD

Systematic Name

  • Olean-12-ene-28,29-dioic acid, 3,23-dihydroxy-, 29-methyl ester, (3beta,4alpha,20beta)-

Registry Numbers

CAS Registry Number

  • 54928-05-1

FDA UNII

  • 4L8N263YKD

System Generated Number

  • 0054928051

Structure Descriptors

InChI

1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

InChIKey

YAGYBNOEVSEGSL-HGDAMUQJSA-N

Smiles

COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O