Mrv1652303302019562D
49 48 0 0 1 0 999 V2000
-13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8657 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8657 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0078 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5789 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8644 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1499 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4355 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7092 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 7.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 5.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 6.7618 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 14 2 0 0 0 0
15 17 1 4 0 0 0
16 18 1 4 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
37 35 1 0 0 0 0
37 36 1 0 0 0 0
38 33 1 0 0 0 0
39 34 1 0 0 0 0
40 38 2 0 0 0 0
41 39 2 0 0 0 0
45 35 1 0 0 0 0
45 38 1 0 0 0 0
46 36 1 0 0 0 0
37 47 1 1 0 0 0
47 39 1 0 0 0 0
48 42 1 0 0 0 0
48 43 1 0 0 0 0
48 44 2 0 0 0 0
48 46 1 0 0 0 0
37 49 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000992
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
> <INCHI_KEY>
LMYYBYHAZAFVTR-DIPNUNPCSA-N
> <FORMULA>
C39H73O8P
> <MOLECULAR_WEIGHT>
700.9659
> <EXACT_MASS>
700.504305824
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
86.2178991486899
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.11
> <JCHEM_LOGP>
12.93395909733333
> <ALOGPS_LOGS>
-7.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148
> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003
> <JCHEM_REFRACTIVITY>
199.20900000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.63e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadec-11-enoyloxy)propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000992
> <GENERIC_NAME>
PA(18:1(11Z)/18:1(11Z))
$$$$