Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014388

Phytochemical name: [(1S,4S)-4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate

Synonymous chemical names:
tetraphyllin b sulfate

External chemical identifiers:
CID:CID_14311178, ZINC:ZINC000238743043

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@H](C2)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C12H17NO10S/c13-5-12(2-1-6(3-12)23-24(18,19)20)22-11-10(17)9(16)8(15)7(4-14)21-11/h1-2,6-11,14-17H,3-4H2,(H,18,19,20)/t6-,7-,8-,9+,10-,11+,12-/m1/s1

InChIKey:
OXUIYNFEUWRHJJ-QCMKSTAZSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@]C#N))C=C[C@H]C5)OS=O)=O)O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, CC#N, CC=CC, COS(=O)(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.99

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Chemical structure download