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Depositor: KEGG
External ID: C01613

Molecular Weight	666.57768 [g/mol]
Molecular Formula	C24H42O21
XLogP3	-8
H-Bond Donor	14
H-Bond Acceptor	21
Rotatable Bond Count	11
Exact Mass	666.221858
MonoIsotopic Mass	666.221858
Topological Polar Surface Area	348
Heavy Atom Count	45
Formal Charge	0
Complexity	933
Isotope Atom Count	0
Defined Atom StereoCenter Count	19
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,
5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,
5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]
oxane-3,4,5-triol
Canonical SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)
O)O)O)O)O)O)O)O
Isomeric SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H]
(O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)
CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)
18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7
(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,
17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
InChIKey: UQZIYBXSHAGNOE-XNSRJBNMSA-N

SID 4765   
CID 439531   
Related Substances:

Similar Substances: 1922 Links

CAS: 10094-58-3 470-55-3
ChEBI: 17164
KNApSAcK: C00001150
3DMET: B01470
Same as: G00278
Is a reactant or product of enzyme EC 2.4.1.67
Is a reactant or product of enzyme EC 3.2.1.22
Is a reactant or product of enzyme EC 3.2.1.26