(Q104937735)

English

[(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

clerodane diterpenoid

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purine alkaloid

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mass

438.32273732009 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₆H₄₀N₅O⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(=CCN3C=[N+](C=4N=CN=C(N)C43)C)C

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isomeric SMILES

C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]21

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found in taxon

Agelas mauritiana

1 reference

stated in

Agelasines H and I, 9-methyladenine-containing diterpenoids from an Agelas sponge

Identifiers

InChI

InChI=1S/C26H40N5O/c1-18(11-14-31-17-30(5)24-22(31)23(27)28-16-29-24)9-12-25(3)19(2)10-13-26(4)20(15-32)7-6-8-21(25)26/h7,11,16-17,19,21,32H,6,8-10,12-15H2,1-5H3,(H2,27,28,29)/q+1/b18-11+/t19-,21-,25+,26-/m0/s1

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InChIKey

BKQXLKBEZUKCRP-NCDPUURDSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BKQXLKBEZUKCRP-NCDPUURDSA-N

1 reference

(Q104937735)

[(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

Statements

Identifiers

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