(Q82183944)

English

(2r,5s)-9-[(3r)-3,7-Dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

437.304227488 dalton

1 reference

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inferred from InChIKey

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C₂₇H₃₉N₃O₂

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canonical SMILES

O=C1NC(CO)CC2=CNC3=C2C(=CC=C3C(C=C)(C)CCC=C(C)C)N(C)C1C(C)C

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isomeric SMILES

C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C

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found in taxon

Moorea producens

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stated in

A new lyngbyatoxin from the Hawaiian cyanobacterium Moorea producens

Identifiers

InChI

InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25+,27-/m0/s1

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InChIKey

KISDGNGREAJPQR-FESMNKHTSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

KISDGNGREAJPQR-FESMNKHTSA-N

ChEBI ID

227060

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25+,27-/m0/s1

1 reference

1 reference

matched by identifier from

InChIKey

KISDGNGREAJPQR-FESMNKHTSA-N

DSSTOX compound identifier

DTXCID20339743

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NSC number

76922

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Natural Product Atlas ID

NPA029871

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

KISDGNGREAJPQR-FESMNKHTSA-N

Probes And Drugs ID

PD078805

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(Q82183944)

(2r,5s)-9-[(3r)-3,7-Dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one

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Identifiers

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