(Q105327197)

English

(E)-5-[(1R)-1-[(1R,3R,8R,12Z,17R,20E,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-17-yl]ethoxy]-3-methylpent-2-enoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

5-{1-[13'-(hydroxymethyl)-5',25'-dimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraen-17'-yl]ethoxy}-3-methylpent-2-enoic acid

1 reference

based on heuristic

inferred from SMILES

mass

642.304012292 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₆O₁₁

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canonical SMILES

O=C(O)C=C(C)CCOC(C)C1OCCC(=CC(=O)OCC23CCC(=CC3OC4CC(OC(=O)C=CC=C1)C2(C)C54OC5)C)CO

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isomeric SMILES

CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C[C@H]([C@@H](C)OCC/C(C)=C/C(=O)O)OCC/C(CO)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1

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found in taxon

Paramyrothecium roridum

1 reference

stated in

Four new macrocyclic trichothecenes from two strains of marine-derived fungi of the genus Myrothecium

Myrothecium roridum

1 reference

stated in

Four new macrocyclic trichothecenes from two strains of marine-derived fungi of the genus Myrothecium

Identifiers

InChI

InChI=1S/C35H46O11/c1-22-9-12-34-20-43-32(40)17-25(19-36)11-14-42-26(24(3)41-13-10-23(2)16-30(37)38)7-5-6-8-31(39)46-27-18-29(45-28(34)15-22)35(21-44-35)33(27,34)4/h5-8,15-17,24,26-29,36H,9-14,18-21H2,1-4H3,(H,37,38)/b7-5?,8-6+,23-16+,25-17-/t24-,26-,27-,28-,29-,33-,34-,35+/m1/s1

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InChIKey

XFQPQDBGNSBFNG-HQKIBZLKSA-N

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2 references

15 September 2022

matched by identifier from

InChIKey

XFQPQDBGNSBFNG-HQKIBZLKSA-N

ChEBI ID

211550

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C35H46O11/c1-22-9-12-34-20-43-32(40)17-25(19-36)11-14-42-26(24(3)41-13-10-23(2)16-30(37)38)7-5-6-8-31(39)46-27-18-29(45-28(34)15-22)35(21-44-35)33(27,34)4/h5-8,15-17,24,26-29,36H,9-14,18-21H2,1-4H3,(H,37,38)/b7-5?,8-6+,23-16+,25-17-/t24-,26-,27-,28-,29-,33-,34-,35+/m1/s1

1 reference

Natural Product Atlas ID

NPA018766

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

XFQPQDBGNSBFNG-HQKIBZLKSA-N

(Q105327197)

(E)-5-[(1R)-1-[(1R,3R,8R,12Z,17R,20E,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-17-yl]ethoxy]-3-methylpent-2-enoic acid

Statements

Identifiers

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