Structure #1
Mrv0541 02241206092D
27 28 0 0 0 0 999 V2000
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 23 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 24 1 0 0 0 0
11 26 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
20 27 1 0 0 0 0
21 27 1 0 0 0 0
22 27 2 0 0 0 0
23 27 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000555
> <DATABASE_NAME>
M2MDB
> <SMILES>
OCC1OC(OC2OC(COP(O)(O)=O)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)
> <INCHI_KEY>
LABSPYBHMPDTEL-UHFFFAOYSA-N
> <FORMULA>
C12H23O14P
> <MOLECULAR_WEIGHT>
422.2764
> <EXACT_MASS>
422.082541956
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
36.12208221594071
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]phosphonic acid
> <ALOGPS_LOGP>
-2.42
> <JCHEM_LOGP>
-4.826940895
> <ALOGPS_LOGS>
-1.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.2487303030057815
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797433063936
> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995
> <JCHEM_REFRACTIVITY>
79.2096
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04010
> <GENERIC_NAME>
alpha,alpha-Trehalose 6-phosphate
$$$$