Watasenia Oxyluciferin 

AlkaPlorer ID: AK091536

Synonym: Watasenia oxyluciferin

IUPAC Name: [4-[6-benzyl-5-[[2-(4-sulfooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate

Structure

SMILES: O=S(=O)(O)OC1=CC=C(CC(O)=NC2=NC=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C2CC2=CC=CC=C2)C=C1

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InChI: InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)

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InChIKey: OIGFBCOUXJVZJQ-UHFFFAOYSA-N

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Reference

PubChem CID: 5459866

SuperNatural Ⅲ: SN0266138

NPASS: NPC278129

COCONUT: CNP0110116

Properties Information

Molecule Weight: 571.5890000000003

TPSA: 185.57

MolLogP: 3.928300000000003

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT022449 O=C(Cc1ccc(OS(=O)(=O)O)cc1)[N-]c1ncc(-c2ccc(OS(=O)(=O)O)cc2)nc1Cc1ccccc1>>O=C(Cc1ccc(OS(=O)(=O)O)cc1)Nc1ncc(-c2ccc(OS(=O)(=O)O)cc2)nc1Cc1ccccc1 RXN-18900
AKRT023624 O=C1OOC1(Cc1ccc(OS(=O)(=O)O)cc1)Nc1ncc(-c2ccc(OS(=O)(=O)O)cc2)nc1Cc1ccccc1>>O=C(Cc1ccc(OS(=O)(=O)O)cc1)Nc1ncc(-c2ccc(OS(=O)(=O)O)cc2)nc1Cc1ccccc1 MNXR184581
AKRT024229 O=c1c(Cc2ccc(OS(=O)(=O)O)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(OS(=O)(=O)O)cc3)cn1-2>>O=C(Cc1ccc(OS(=O)(=O)O)cc1)Nc1ncc(-c2ccc(OS(=O)(=O)O)cc2)nc1Cc1ccccc1 WATASEMIA-LUCIFERIN-2-MONOOXYGENASE-RXN