PS(18:3(9Z,12Z,15Z)/20:1(13Z))
  Mrv1652303302022292D          

 58 57  0  0  0  0            999 V2000
   21.1271   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2283   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -4.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9034   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2028   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263   -5.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.1995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   -3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   -4.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   -3.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038   -3.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1409   -5.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0972   -3.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1074   -4.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -3.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0602   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9178   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -6.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5977   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8836   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1694   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4553   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0271   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -5.7814    0.0000 C   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
  6 19  1  0  0  0  0
 38  7  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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 58  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB003206

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC)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/h6,8,12-15,18,21,40-41H,3-5,7,9-11,16-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,15-13-,21-18-/t40-,41+/m1/s1

> <INCHI_KEY>
SOPCLSDUHBQYGT-RJPAOTGXSA-N

> <FORMULA>
C44H78NO10P

> <MOLECULAR_WEIGHT>
812.079

> <EXACT_MASS>
811.536334714

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.50082193606926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.10

> <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>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
228.90620000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003206

> <GENERIC_NAME>
PS(18:3(9Z,12Z,15Z)/20:1(13Z))

$$$$