CL(18:2(9Z,12Z)/20:0/22:1(13Z)/22:1(13Z))
Mrv1652303312000002D
113112 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
28.9260 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4530 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3442 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2255 -7.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5641 -7.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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
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26.4797 -6.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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
24.9412 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9800 -9.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0188 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9024 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0576 -9.8263 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
26.7092 -10.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0619 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0619 -4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
16.5239 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8098 -5.2747 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
14.2707 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5566 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8424 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1283 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4142 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7001 -5.2747 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
16.3231 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6089 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8948 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1807 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4666 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7525 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0383 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3242 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6101 -6.0897 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
6.9498 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2357 -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
20.2892 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8610 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
13.0371 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3230 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6089 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8948 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1807 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4665 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7524 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
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5 3 1 0 0 0 0
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2 7 1 6 0 0 0
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12 10 1 0 0 0 0
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9 14 1 1 0 0 0
15 16 1 0 0 0 0
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15 5 1 0 0 0 0
15 11 1 0 0 0 0
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20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
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19 24 1 1 0 0 0
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25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
12 28 1 0 0 0 0
22 68 1 0 0 0 0
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28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
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60 61 1 0 0 0 0
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63 64 1 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
103104 1 0 0 0 0
104105 2 0 0 0 0
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
111112 1 0 0 0 0
112113 1 0 0 0 0
M END
> <DATABASE_ID>
CDB004474
> <DATABASE_NAME>
CDB
> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C91H170O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(81-101-88(93)75-71-67-63-59-55-51-47-36-32-28-24-20-16-12-8-4)107-90(95)77-73-69-65-61-57-53-49-44-39-35-31-27-23-19-15-11-7-3/h24,28,33-34,36-38,47,85-87,92H,5-23,25-27,29-32,35,39-46,48-84H2,1-4H3,(H,97,98)(H,99,100)/b28-24-,37-33-,38-34-,47-36-/t85-,86+,87+/m0/s1
> <INCHI_KEY>
DYWITDFAJIHYEE-METWWHKTSA-N
> <FORMULA>
C91H170O17P2
> <MOLECULAR_WEIGHT>
1598.292
> <EXACT_MASS>
1597.19132801
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
280
> <JCHEM_AVERAGE_POLARIZABILITY>
196.75496927536892
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis[(13Z)-docos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.14
> <JCHEM_LOGP>
30.26766640466667
> <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>
457.3860999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
92
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.38e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis[(13Z)-docos-13-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004474
> <GENERIC_NAME>
CL(18:2(9Z,12Z)/20:0/22:1(13Z)/22:1(13Z))
$$$$