Mrv0541 02231220512D
27 28 0 0 1 0 999 V2000
1.5399 0.5912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5399 1.4162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8250 0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 0.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2481 1.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 -0.2338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9699 0.5912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2481 -0.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 1.4162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1960 1.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 -1.0588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6781 0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 1.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -0.2338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6119 -1.4713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8215 -1.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -1.0588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0350 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6084 -2.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -1.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 -0.3541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 -0.3541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -1.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -0.3541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 6 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 1 0 0 0
7 3 1 1 0 0 0
4 8 1 0 0 0 0
4 9 1 1 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 6 0 0 0
10 15 1 4 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 6 0 0 0
16 19 1 0 0 0 0
16 20 1 1 0 0 0
17 21 1 1 0 0 0
19 22 1 1 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
8 10 1 0 0 0 0
17 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB024078
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1
> <INCHI_KEY>
ITPHOIFCAFNCLL-QKKXKWKRSA-N
> <FORMULA>
C12H23O14P
> <MOLECULAR_WEIGHT>
422.2764
> <EXACT_MASS>
422.082541956
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
35.551726727668104
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-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>
6.248732816920882
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148950991595
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657530385395
> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995
> <JCHEM_REFRACTIVITY>
79.20959999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.07e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lactose 6-phosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024078
> <GENERIC_NAME>
Lactose 6-phosphate
$$$$