(Q104986850)

English

(E)-4-[(1S,2S,4S,6R,11S,12S,13S,16S,18R,22R)-4-[(E)-3-carboxybut-2-enyl]-3,7,15,19-tetraoxo-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

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(2E)-4-[(2S,4S,6R,11R,12S,16S,18R)-4-[(2E)-3-carboxy-3-methylprop-2-en-1-yl]-3,7,15,19-tetraoxo-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

1 reference

based on heuristic

inferred from SMILES

4-[4-(3-Carboxybut-2-enyl)-3,7,15,19-tetraoxo-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

1 reference

based on heuristic

inferred from SMILES

mass

692.283276848 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₄₄O₁₂

0 references

canonical SMILES

O=C(O)C(=CCC12OC2C(=O)C3=C(C1=O)C4C(OC3C56C(=O)C7(OC7C(=O)C6=COC(CCCCC)C45)CC=C(C(=O)O)C)CCCCC)C

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isomeric SMILES

CCCCC[C@@H]1OC=C2C(=O)[C@@H]3O[C@]3(C/C=C(\C)C(=O)O)C(=O)[C@@]23[C@@H]1[C@H]1C2=C(C(=O)[C@@H]4O[C@]4(C/C=C(\C)C(=O)O)C2=O)[C@@H]3O[C@@H]1CCCCC

0 references

found in taxon

Pestalotiopsis microspora

1 reference

stated in

Torreyanic Acid: A Selectively Cytotoxic Quinone Dimer from the Endophytic FungusPestalotiopsismicrospora

Identifiers

InChI

InChI=1S/C38H44O12/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/h13-14,17,21-23,26,30-32H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)/b18-13+,19-14+/t21-,22+,23-,26+,30+,31+,32+,36-,37+,38-/m1/s1

0 references

InChIKey

DQBVXDMPCDAQGS-OYKCDUBWSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DQBVXDMPCDAQGS-OYKCDUBWSA-N

(Q104986850)

(E)-4-[(1S,2S,4S,6R,11S,12S,13S,16S,18R,22R)-4-[(E)-3-carboxybut-2-enyl]-3,7,15,19-tetraoxo-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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Identifiers

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