(Q105030093)

English

(1S,4S,5R,8R,10S,11R,13R,14R,16E,17S,18R,19S,20R)-10,11-dihydroxy-16-(hydroxymethylidene)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

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mass

500.350174636 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₈O₅

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canonical SMILES

O=C1OC23C(=CO)CC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CCC16CCC(C)C(C)C26

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isomeric SMILES

C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(/C(=C/O)C[C@@H]2[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]13

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found in taxon

Vitex negundo

1 reference

stated in

Anti-inflammatory ursane- and oleanane-type triterpenoids from Vitex negundo var. cannabifolia

Identifiers

InChI

InChI=1S/C31H48O5/c1-17-8-11-30-13-12-29(7)28(6)10-9-21-26(3,4)24(34)20(33)15-27(21,5)22(28)14-19(16-32)31(29,36-25(30)35)23(30)18(17)2/h16-18,20-24,32-34H,8-15H2,1-7H3/b19-16+/t17-,18+,20-,21+,22-,23-,24-,27+,28-,29+,30+,31+/m1/s1

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InChIKey

HLDRTUZYCPIMPO-BNOAEMIGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HLDRTUZYCPIMPO-BNOAEMIGSA-N

(Q105030093)

(1S,4S,5R,8R,10S,11R,13R,14R,16E,17S,18R,19S,20R)-10,11-dihydroxy-16-(hydroxymethylidene)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

Statements

Identifiers

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