Depositor: KEGG
External ID: C08473

Molecular Weight	382.27752 [g/mol]
Molecular Formula	C12H18N2O12
XLogP3-AA	-2.5
H-Bond Donor	3
H-Bond Acceptor	12
Rotatable Bond Count	9
Tautomer Count	4
Exact Mass	382.085974
MonoIsotopic Mass	382.085974
Topological Polar Surface Area	209
Heavy Atom Count	26
Formal Charge	0
Complexity	529
Isotope Atom Count	0
Defined Atom StereoCenter Count	5
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,
5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Canonical SMILES: C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O
Isomeric SMILES: C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+]
(=O)[O-])O)O)O
InChI: InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)
26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1
InChIKey: PUSAAHYGRLPDMQ-JPXBYFMYSA-N

SID 10666   
CID 100275   
Related Substances:

Similar Substances: 82 Links

CAS: 39797-90-5
KNApSAcK: C00001531