Mrv1652309042000292D          

 36 36  0  0  0  0            999 V2000
 9998.9430 9999.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9430 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6576 9998.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3720 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3721 9999.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.657510000.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6575 9997.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9428 9997.3207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3548 9996.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2280 9997.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5308 9996.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.231310000.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.231810001.0315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.408910001.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.946110001.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.820910001.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2301 9998.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5158 9998.9693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1050 9998.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5153 9999.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6930 9998.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.657110001.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373510001.4407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.960510002.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.090210001.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.786610002.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.083110000.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7991 9999.7904    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.211010000.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7996 9998.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.6241 9999.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0878 9998.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0873 9997.7327    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.9123 9997.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3711 9997.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4992 9997.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 17  1  6  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 22 23  1  0  0  0  0
  6 22  1  6  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  2  0  0  0  0
 27 28  1  0  0  0  0
  5 27  1  6  0  0  0
 33 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  2  0  0  0  0
 32 33  1  0  0  0  0
  4 32  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB000374

> <DATABASE_NAME>
foodb

> <SMILES>
OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-

> <INCHI_KEY>
IMQLKJBTEOYOSI-GPIVLXJGSA-N

> <FORMULA>
C6H18O24P6

> <MOLECULAR_WEIGHT>
660.0353

> <EXACT_MASS>
659.861370576

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.597995468481656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-4.52340584

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5855923317656591

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432375060866935

> <JCHEM_POLAR_SURFACE_AREA>
400.56000000000006

> <JCHEM_REFRACTIVITY>
101.01239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000374

> <GENERIC_NAME>
Phytic acid

$$$$