Mrv0541 02241200322D          

 58 57  0  0  1  0            999 V2000
   22.1671   -5.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0894   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4143   -7.5440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7391   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7645   -7.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0640   -7.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8875   -8.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4396   -7.1542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0499   -6.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8294   -7.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1147   -6.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7898   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4650   -6.7644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0020   -8.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0020   -5.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6502   -6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0020   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3065   -7.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0627   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4917   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2061   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9206   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6351   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495   -7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495   -6.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1717   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6006   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3151   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0295   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4585   -8.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1729   -8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1729   -9.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  6  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  3 14  1  1  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
  6 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  7  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010165

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,24-22-/t40-,41+/m1/s1

> <INCHI_KEY>
IULWELDCBXQXED-DWOSIAKHSA-N

> <FORMULA>
C44H78NO10P

> <MOLECULAR_WEIGHT>
812.0646

> <EXACT_MASS>
811.536334233

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
94.99115058277756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
10.713232128899273

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
228.90620000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010165

> <GENERIC_NAME>
PS(18:0/20:4(8Z,11Z,14Z,17Z))

$$$$