(Q105033530)

English

(2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

(2R)-2-methyl-3-methylidene-6-[(1S,3R,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid

1 reference

1 reference

468.360345396 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₈O₃

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canonical SMILES

O=C(O)C(C(=C)CCC(C)C1CCC2(C)C3CCC4C(C(=O)CCC54CC35CCC12C)(C)C)C

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isomeric SMILES

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

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found in taxon

Mangifera indica

3 references

stated in

Triterpenoids from Mangifera indica

stated in

Triterpenoids from Mangifera indicafn1fn1Part iii in the series Triterpenoids from Mangifera indica. For part ii see Anjaneyulu et al., 1989.

stated in

Triterpenoids from Mangifera indica

Identifiers

InChI

InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,28-,29+,30-,31+/m1/s1

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InChIKey

HTNUCKDQVIZWMJ-AMIGDOOGSA-N

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CAS Registry Number

17984-17-7

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HTNUCKDQVIZWMJ-AMIGDOOGSA-N

1 reference

1 reference

matched by identifier from

InChIKey

HTNUCKDQVIZWMJ-AMIGDOOGSA-N

(Q105033530)

(2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid

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