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Substance Name: Pinfaensin
RN: 158848-20-5
InChIKey: YZANFWDKMDESHV-JVJIQXRHSA-N

Note

  • Isolated from Rubus pinfaensis.

Molecular Weight

  • 664.827
 
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Names and Synonyms

Name of Substance

  • Pinfaensin

Synonym

  • Glucosyl 23-formyl-2,3,19-trihydroxyurs-12-en-28-oate

Systematic Name

  • Urs-12-en-28-oic acid, 2,3,19-trihydroxy-23-oxo-, beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-

Registry Numbers

CAS Registry Number

  • 158848-20-5

System Generated Number

  • 0158848205

Structure Descriptors

InChI

1S/C36H56O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,17-18,20-29,37,39-43,45H,8-16H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1

InChIKey

YZANFWDKMDESHV-JVJIQXRHSA-N

Smiles

C1[C@H]([C@H](O)[C@](C)([C@@H]2CC[C@@]3([C@@]4(C(=CC[C@H]3[C@@]12C)[C@H]1[C@@](C(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=O)(CC4)CC[C@H](C)[C@@]1(C)O)C)C)C=O)O