Y4H

Agrocinopine D-like (C2-C2 linked; with an alpha and beta-D-glucopyranose)

Created: 2023-06-09
Last modified:  2024-01-24

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count10
Bond Count51
Aromatic Bond Count0
2D diagram of Y4H
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Chemical Component Summary

NameAgrocinopine D-like (C2-C2 linked; with an alpha and beta-D-glucopyranose)
SynonymsAgrocinopine D-like; [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate; D-glucose-2-phosphate-2-glucose
Systematic Name (OpenEye OEToolkits)[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate
FormulaC12 H23 O14 P
Molecular Weight422.276
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)O)OP(=O)(O)OC2C(C(C(OC2O)CO)O)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O
InChIInChI1.06 InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
InChIKeyInChI1.06 DCDHSOINTWUWCZ-BTLHAWITSA-N

Related Resource References

Resource NameReference
PubChem 169552797