(Q104909221)

English

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]-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

4-Hydroxy-7,12,16-trimethyl-15-(6-methyl-5-oxohept-6-en-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

618.376783308 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₄O₉

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)CCC(=O)C(=C)C

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isomeric SMILES

C=C(C)C(=O)CC[C@@H](C)[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

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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/C35H54O9/c1-18(2)21(36)8-7-19(3)20-11-12-32(5)23-9-10-24-33(6,30(41)42)26(44-29-28(40)27(39)22(37)16-43-29)15-25(38)35(24)17-34(23,35)14-13-31(20,32)4/h19-20,22-29,37-40H,1,7-17H2,2-6H3,(H,41,42)/t19-,20-,22-,23+,24+,25+,26+,27+,28-,29+,31-,32+,33+,34+,35-/m1/s1

0 references

InChIKey

ACPHWWDOVMFRGJ-QAAQEUGCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ACPHWWDOVMFRGJ-QAAQEUGCSA-N

(Q104909221)

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]-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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