(Q105326372)

English

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-7,12,16-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

15-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4-hydroxy-7,12,16-trimethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

636.387347992 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₆O₁₀

0 references

canonical SMILES

O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CC(O)C34CC54CCC6(C)C(CCC6(C)C5CCC13)C(C)CC=CC(OO)(C)C

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isomeric SMILES

C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C

0 references

found in taxon

Markhamia lutea

1 reference

stated in

Hydroperoxy-cycloartane triterpenoids from the leaves of Markhamia lutea, a plant ingested by wild chimpanzees

Identifiers

InChI

InChI=1S/C35H56O10/c1-19(8-7-12-30(2,3)45-42)20-11-13-32(5)22-9-10-23-33(6,29(40)41)25(44-28-27(39)26(38)21(36)17-43-28)16-24(37)35(23)18-34(22,35)15-14-31(20,32)4/h7,12,19-28,36-39,42H,8-11,13-18H2,1-6H3,(H,40,41)/b12-7+/t19-,20-,21-,22+,23+,24+,25+,26+,27-,28+,31-,32+,33+,34+,35-/m1/s1

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InChIKey

XEJAJKBDDYTJEO-YWCUOVOUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XEJAJKBDDYTJEO-YWCUOVOUSA-N

(Q105326372)

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-7,12,16-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

Statements

Identifiers

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