X05

AMINO-CASTANOSPERMINE

Created:2009-12-05
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count5
Bond Count30
Aromatic Bond Count0
2D diagram of X05

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Chemical Component Summary

NameAMINO-CASTANOSPERMINE
Synonyms(1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL
Systematic Name (OpenEye OEToolkits)(1S,4R,6S,7R,8R,8aR)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
FormulaC8 H16 N2 O3
Molecular Weight188.224
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC1CCN2C1C(O)C(O)C(N)C2
SMILESCACTVS3.352N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.6.1C1CN2CC(C(C(C2C1O)O)O)N
Canonical SMILESCACTVS3.352 N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.6.1 C1C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)N
InChIInChI1.03 InChI=1S/C8H16N2O3/c9-4-3-10-2-1-5(11)6(10)8(13)7(4)12/h4-8,11-13H,1-3,9H2/t4-,5-,6+,7+,8+/m0/s1
InChIKeyInChI1.03 LKBIVYWSUHFIBP-TVNFTVLESA-N

Related Resource References

Resource NameReference
PubChem 22842043