CL(18:1(11Z)/20:1(11Z)/20:1(13Z)/22:0)
Mrv1652303302023512D
111110 0 0 0 0 999 V2000
28.9804 -8.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3986 -7.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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29.2255 -7.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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26.6600 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6989 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7376 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6212 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7764 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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28.8475 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9761 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8475 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27.1287 -9.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1287 -8.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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22.3478 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6337 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9195 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2054 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4913 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7772 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0631 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3489 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6348 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9207 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0957 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3816 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6674 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9533 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2392 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5251 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8110 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4643 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7502 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0360 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3219 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6078 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8937 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1796 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4654 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7513 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0372 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2122 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4981 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7839 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0698 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3557 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6416 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9275 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2133 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4992 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6290 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9149 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2007 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4866 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7725 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0584 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3443 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6301 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9160 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2019 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4878 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7736 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9486 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2345 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5204 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8063 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0922 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6639 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7175 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0034 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.1469 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4328 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7186 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0045 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2904 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5763 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8621 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1480 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4339 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7198 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0057 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2915 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5774 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8633 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4351 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
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105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
M END
> <DATABASE_ID>
CDB004355
> <DATABASE_NAME>
CDB
> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C89H168O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-48-52-56-60-64-68-72-76-89(94)106-85(80-100-87(92)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(79-99-86(91)73-69-65-61-57-53-49-45-36-32-28-24-20-16-12-8-4)105-88(93)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h26,28,30,32,35,39,83-85,90H,5-25,27,29,31,33-34,36-38,40-82H2,1-4H3,(H,95,96)(H,97,98)/b30-26-,32-28-,39-35-/t83-,84+,85+/m0/s1
> <INCHI_KEY>
BAPHXNVZTQTETA-NXQMBNJQSA-N
> <FORMULA>
C89H168O17P2
> <MOLECULAR_WEIGHT>
1572.254
> <EXACT_MASS>
1571.175677946
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
276
> <JCHEM_AVERAGE_POLARIZABILITY>
193.64886602386187
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-({[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.09
> <JCHEM_LOGP>
29.74045073133334
> <ALOGPS_LOGS>
-7.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358217231
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996
> <JCHEM_REFRACTIVITY>
447.06749999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
91
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.16e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004355
> <GENERIC_NAME>
CL(18:1(11Z)/20:1(11Z)/20:1(13Z)/22:0)
$$$$