CL(18:1(11Z)/20:1(13Z)/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
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
24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
23.1460 -10.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7329 -10.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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
16.6348 -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
16.3231 -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
14.7839 -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
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
13.1480 -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
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 1 0 0 0
2 7 1 6 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
9 13 1 6 0 0 0
9 14 1 1 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
19 23 1 6 0 0 0
19 24 1 1 0 0 0
25 4 1 0 0 0 0
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
13 47 1 0 0 0 0
23 89 1 0 0 0 0
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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 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
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 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
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
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 1 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
M END
> <DATABASE_ID>
CDB004363
> <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)CCCCCCCCCCC\C=C/CCCCCC
> <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/h26-28,30-32,83-85,90H,5-25,29,33-82H2,1-4H3,(H,95,96)(H,97,98)/b30-26-,31-27-,32-28-/t83-,84+,85+/m0/s1
> <INCHI_KEY>
UAHMXSNEIIZVLL-CBUQXICGSA-N
> <FORMULA>
C89H168O17P2
> <MOLECULAR_WEIGHT>
1572.254
> <EXACT_MASS>
1571.175677946
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
276
> <JCHEM_AVERAGE_POLARIZABILITY>
192.29744790271812
> <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-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.09
> <JCHEM_LOGP>
29.74045073133334
> <ALOGPS_LOGS>
-7.35
> <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>
7.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004363
> <GENERIC_NAME>
CL(18:1(11Z)/20:1(13Z)/20:1(13Z)/22:0)
$$$$