Mrv0541 02231219562D          

 26 26  0  0  1  0            999 V2000
   26.0036  -11.9597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7181  -11.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5911  -11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2891  -12.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1470  -10.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8616  -12.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8780   -9.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7195  -11.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5280   -9.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5760  -10.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4161  -12.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7195  -12.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2905   -8.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2905  -12.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1470  -11.5472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8616  -11.9597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4326  -11.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0050  -14.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2905  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5760  -11.5472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0050  -11.5472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2905  -11.9597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0050  -10.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0050  -13.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7030   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0045  -11.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
 15  5  1  1  0  0  0
 16  6  1  6  0  0  0
  7 19  1  0  0  0  0
 21  8  1  6  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 22 14  1  1  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004381

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1

> <INCHI_KEY>
SQMNIXJSBCSNCI-LUWBGTNYSA-N

> <FORMULA>
C11H20NO12P

> <MOLECULAR_WEIGHT>
389.2498

> <EXACT_MASS>
389.072311621

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.62272182691072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.6875035503333335

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.990558101442905

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4741477023160616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.10462859121155

> <JCHEM_POLAR_SURFACE_AREA>
223.30999999999997

> <JCHEM_REFRACTIVITY>
74.65429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004381

> <GENERIC_NAME>
N-Acetylneuraminic acid 9-phosphate

> <SYNONYMS>
5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonic acid 9-(dihydrogen phosphate); N-acetyl- 9-(dihydrogen phosphate)-Neuraminic acid; N-acetyl-Neuraminic acid-9-phosphate

$$$$