Mrv0541 02241203542D          

 26 25  0  0  1  0            999 V2000
    6.3637  -12.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762  -11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012  -11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137  -11.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387  -11.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2512  -10.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762  -10.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -8.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -8.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2012   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0262   -7.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4387   -8.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0262   -8.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2012   -8.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -9.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4387   -9.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2637   -8.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4387   -6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -9.6449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -8.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637  -10.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387   -9.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012280

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1

> <INCHI_KEY>
AYGOSKULTISFCW-KZNAEPCWSA-N

> <FORMULA>
C18H40NO6P

> <MOLECULAR_WEIGHT>
397.4871

> <EXACT_MASS>
397.259324529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.733081349730725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5619659304474784

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.540655024704244

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5142211495907771

> <JCHEM_PKA_STRONGEST_BASIC>
9.371028873380947

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
103.16379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012280

> <GENERIC_NAME>
Phytosphingosine-1-P

$$$$