Mrv1652303062018502D
18 17 0 0 1 0 999 V2000
7.1463 -18.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8597 -19.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5920 -18.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3055 -19.3423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0190 -18.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 -19.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8597 -20.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5920 -18.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3055 -20.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0190 -18.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7085 -18.9133 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 -19.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9950 -18.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1227 -18.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7325 -17.6957 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3217 -16.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4460 -17.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1433 -18.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
2 1 1 0 0 0 0
11 6 1 0 0 0 0
7 2 2 0 0 0 0
3 2 1 0 0 0 0
3 8 1 6 0 0 0
4 3 1 0 0 0 0
4 9 1 1 0 0 0
5 4 1 0 0 0 0
10 5 1 0 0 0 0
15 10 1 0 0 0 0
12 11 2 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
16 15 2 0 0 0 0
17 15 1 0 0 0 0
18 15 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000993
> <DATABASE_NAME>
M2MDB
> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1
> <INCHI_KEY>
YAHZABJORDUQGO-NQXXGFSBSA-N
> <FORMULA>
C5H12O11P2
> <MOLECULAR_WEIGHT>
310.0897
> <EXACT_MASS>
309.98548425
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
22.437500389577625
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.49
> <JCHEM_LOGP>
-2.8838290126666664
> <ALOGPS_LOGS>
-1.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.6549995885319904
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0021606343762866
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5803636984429508
> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995
> <JCHEM_REFRACTIVITY>
53.345099999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ribulose-1,5-bisphosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20145
> <GENERIC_NAME>
D-Ribulose 1,5-bisphosphate
$$$$