Depositor: KEGG
External ID: C13897

Molecular Weight	1605.485861 [g/mol]
Molecular Formula	C94H190NO15P
XLogP3-AA	26.2
H-Bond Donor	9
H-Bond Acceptor	16
Rotatable Bond Count	13
Exact Mass	1605.390666
MonoIsotopic Mass	1604.387311
Topological Polar Surface Area	260
Heavy Atom Count	111
Formal Charge	0
Complexity	2120
Isotope Atom Count	0
Defined Atom StereoCenter Count	16
Undefined Atom StereoCenter Count	7
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 2-aminoethyl
[(5S,9S,13R,17R,20R,24R,28S,32S,41S,45S,49R,53R,56R,60R,64S,68S)-37-[1,
2,3,4,5,6-hexahydroxy-2-(hydroxymethyl)hexyl]-5,9,13,17,20,24,28,32,41,
45,49,53,56,60,64,68-hexadecamethyl-2,35,38,
71-tetraoxacyclodoheptacont-1-yl]methyl hydrogen phosphate
Canonical SMILES: CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC(OCCC
(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)C(C(CO)(C(C(C(CO)O)O)O)O)O)C)C)C)C)C)
C)C)C)COP(=O)(O)OCCN)C)C
Isomeric SMILES: C[C@@H]1CCC[C@@H](CCC[C@@H](CCOCC(OCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CC
[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCOCC(OCC[C@H](CCC[C@H](CCC[C@H]
(CCC[C@H](CC[C@@H](CCC1)C)C)C)C)C)C(C(CO)(C(C(C(CO)O)O)O)O)O)C)C)C)C)C)
C)C)C)COP(=O)(O)OCCN)C)C
InChI: InChI=1S/C94H190NO15P/c1-72-29-17-33-76(5)41-25-49-84(13)57-62-105-68-88
(69-110-111(103,
104)109-66-61-95)107-64-59-86(15)51-27-43-78(7)35-19-31-74(3)39-23-47-82
(11)55-53-81(10)46-22-38-73(2)30-18-34-77(6)42-26-50-85(14)58-63-106-70-
90(92(100)94(102,
71-97)93(101)91(99)89(98)67-96)108-65-60-87(16)52-28-44-79(8)36-20-32-75
(4)40-24-48-83(12)56-54-80(9)45-21-37-72/h72-93,96-102H,17-71,95H2,
1-16H3,(H,103,104)/t72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84+,
85+,86+,87+,88?,89?,90?,91?,92?,93?,94?/m1/s1
InChIKey: ZRYNJPRVBZUGKC-ZNHLJHKNSA-N

SID 854142   
CID 5388888   
Related Substances:

Similar Substances: 8 Links

3DMET: B05677