Mrv0541 02241222022D          

 18 17  0  0  1  0            999 V2000
    6.3519   -8.8641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0646   -9.2762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6350   -9.2762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3519   -8.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -8.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646  -10.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188   -8.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350  -10.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976   -9.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266   -9.2728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549   -9.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266   -8.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266  -10.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -9.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -8.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -9.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994  -10.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
  1  3  1  0  0  0  0
 15 16  1  0  0  0  0
  1  4  1  6  0  0  0
 14 17  2  0  0  0  0
  2  5  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00031

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1

> <INCHI_KEY>
PJWIPEXIFFQAQZ-PUFIMZNGSA-N

> <FORMULA>
C7H13O10P

> <MOLECULAR_WEIGHT>
288.1459

> <EXACT_MASS>
288.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
22.367783841238907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-(phosphonooxy)heptanoic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.5289322136666668

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9174480444633493

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4688872906407804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.271766798649698

> <JCHEM_POLAR_SURFACE_AREA>
181.82

> <JCHEM_REFRACTIVITY>
53.151700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DAHP

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00031

> <GENERIC_NAME>
7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid

> <SYNONYMS>
2-Dahp; 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate; 2-dehydro-3-Deoxy-D-arabino-heptonic acid 7-phosphoric acid; 2-dehydro-3-Deoxy-D-arabino-heptulosonic acid-7-phosphate; 3-Deoxy-arabino-heptulonate 7-phosphate; 3-Deoxy-arabino-heptulonic acid 7-phosphoric acid; 3-Deoxy-D-arabino-2-heptulosonate 7-(dihydrogen phosphate); 3-Deoxy-D-arabino-2-heptulosonic acid; 3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate); 3-Deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphoric acid); 3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate; 3-Deoxy-D-arabino-hept-2-ulosonic acid 7-phosphoric acid; 3-Deoxy-D-arabino-heptulosonate 7-phosphate; 3-deoxy-D-arabino-heptulosonate-7-phosphate; 3-Deoxy-D-arabino-heptulosonic acid 7-phosphate; 3-Deoxy-D-arabino-heptulosonic acid 7-phosphoric acid; 3-Deoxy-D-arabino-heptulosonic acid-7-phosphoric acid; 3-Deoxyarabinoheptulosonate-7-phosphate; 7-phospho-2-keto-3-Deoxy-D-arabinoheptonate; DAHP

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