(Q105166343)

English

(E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid

group of stereoisomers with the chemical formula C₃₈H₄₆O₁₂

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

694.298926912 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₄₆O₁₂

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canonical SMILES

O=C(O)C(=CCC12OC2C(=O)C3=COC(CCCCC)C4C5C=6C(=O)C7(OC7C(O)C6C(OC5CCCCC)C34C1=O)CC=C(C(=O)O)C)C

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isomeric SMILES

CCCCC[C@@H]1O[C@@H]2C3=C(C(=O)[C@@]4(C/C=C(\C)C(=O)O)O[C@H]4[C@H]3O)[C@H]1[C@@H]1[C@@H](CCCCC)OC=C3C(=O)C4O[C@]4(C/C=C(\C)C(=O)O)C(=O)[C@]312

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found in taxon

Multiclavula

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stated in

Ambuic acid and torreyanic acid derivatives from the endolichenic fungus Pestalotiopsis sp.

Identifiers

InChI

InChI=1S/C38H46O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,28,30-32,40H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)/b18-13+,19-14+/t21-,22+,23-,26-,28-,30+,31?,32-,36+,37-,38+/m0/s1

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InChIKey

MKZGIRYQFQIPRY-VDGFRIINSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MKZGIRYQFQIPRY-VDGFRIINSA-N

ChEBI ID

205160

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C38H46O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,28,30-32,40H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)/b18-13+,19-14+/t21-,22+,23-,26-,28-,30+,31?,32-,36+,37-,38+/m0/s1

1 reference

Natural Product Atlas ID

NPA008383

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

MKZGIRYQFQIPRY-VDGFRIINSA-N

(Q105166343)

(E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid

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