VDM

(1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL

Created: 2007-01-25
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count9
Bond Count49
Aromatic Bond Count0
2D diagram of VDM
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Chemical Component Summary

Name(1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL
SynonymsVALIDOXYLAMINE
Systematic Name (OpenEye OEToolkits)(1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]cyclohex-4-ene-1,2,3-triol
FormulaC14 H25 N O8
Molecular Weight335.35
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04OC2C(NC1C=C(CO)C(O)C(O)C1O)CC(C(O)C2O)CO
SMILESCACTVS3.341OC[CH]1C[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO
Canonical SMILESCACTVS3.341 OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO
InChIInChI1.03 InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1
InChIKeyInChI1.03 YCJYNBLLJHFIIW-MBABXGOBSA-N

Related Resource References

Resource NameReference
PubChem 11450478
ChEMBL CHEMBL1236649
ChEBI CHEBI:131941