Mrv1652304062012582D          

 62 62  0  0  1  0            999 V2000
   16.0142   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5650   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7823   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3983   -2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3983   -1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9240   -3.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4695   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8256   -2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6286   -2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0587   -3.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7102   -2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4448   -2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9803   -2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7784   -2.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2786   -2.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2845   -1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7142   -1.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6248   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   -2.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5510   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1617   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6986   -2.5910    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5674   -3.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7102   -1.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6523   -3.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5807   -3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6308   -3.2333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6308   -3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1692   -2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2290   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9464   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6608   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3753   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0898   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8042   -3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4203   -3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0362   -3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0362   -4.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213   -3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534   -3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9014   -3.8333    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  1  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
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 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 19 24  1  1  0  0  0
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 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33  1  1  0  0  0  0
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 35 36  1  0  0  0  0
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 32 38  1  6  0  0  0
 32 39  1  1  0  0  0
 40 27  1  0  0  0  0
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 49 50  1  0  0  0  0
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 50 51  2  0  0  0  0
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 53 52  1  0  0  0  0
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 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 53 62  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109591

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h17-18,35,38-43,46-49H,3-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b18-17-/t35-,38?,39?,40?,41?,42-,43+/m1/s1

> <INCHI_KEY>
YCJUQKBIQUCHID-IIOIPOTESA-N

> <FORMULA>
C43H82O16P2

> <MOLECULAR_WEIGHT>
917.0491

> <EXACT_MASS>
916.5078096

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.69700046415286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
9.397705532

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
231.75930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109591

> <GENERIC_NAME>
PIP[3'](16:0/18:1(9Z))

$$$$