Mrv1652310031619542D          

 78 78  0  0  1  0            999 V2000
    8.9126   15.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   16.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   15.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   15.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0954   15.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   17.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190   16.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986   15.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   17.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545   15.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   17.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308   14.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   17.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868   13.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9663   13.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899   14.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   13.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181   17.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9931   14.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   17.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8372   15.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   17.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4609   15.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   18.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3050   16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245   17.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5254   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   18.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9018   16.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277   18.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1222   16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545   18.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577   19.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4340   18.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2513   18.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9663   17.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   18.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4314   19.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3512   18.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0811   19.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8913   19.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8111   18.9971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0954   19.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868   17.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7014   17.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2415   19.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0811   17.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5411   20.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1274   20.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8155   21.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7816   21.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208   20.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0845   20.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308   18.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8372   18.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899   17.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   20.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0010   18.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9715   20.8681    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4609   19.4649    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3427   16.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4340   14.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5631   13.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1222   12.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5254   12.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7727   14.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2404   15.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9286   17.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781   19.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9715   18.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7014   20.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5411   18.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3512   20.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6212   19.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2710   19.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009931

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CCCCC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)59-37(35-57-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,20,22,26,28,37,40-45,48-51H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,18-17-,22-20-,28-26-/t37-,40?,41?,42?,43-,44-,45+/m1/s1

> <INCHI_KEY>
QNWUGTOTQIGTJN-XPYPEINBSA-N

> <FORMULA>
C45H80O16P2

> <MOLECULAR_WEIGHT>
939.067

> <EXACT_MASS>
938.492160492

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.13638821646585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
9.201077892000002

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982542731

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
244.31110000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009931

> <GENERIC_NAME>
PIP(16:0/20:4(5Z,8Z,11Z,14Z))

$$$$