PA(16:0/22:0)
Mrv1652303302022162D
51 50 0 0 1 0 999 V2000
-0.1691 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 0.6480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9002 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1561 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2985 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0126 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7267 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4409 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1550 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8691 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5833 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2974 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0115 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6083 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4648 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1789 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8931 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6072 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3213 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0355 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7496 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4637 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1778 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8920 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6061 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3202 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 4 1 1 0 0 0
2 3 1 0 0 0 0
3 12 1 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 7 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 5 1 0 0 0 0
29 30 2 0 0 0 0
29 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 1 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
M END
> <DATABASE_ID>
CDB003016
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H81O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H2,44,45,46)/t39-/m1/s1
> <INCHI_KEY>
IKTMUTGHQRTXAH-LDLOPFEMSA-N
> <FORMULA>
C41H81O8P
> <MOLECULAR_WEIGHT>
733.065
> <EXACT_MASS>
732.566906566
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
93.49130455546386
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-(docosanoyloxy)-3-(hexadecanoyloxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.60
> <JCHEM_LOGP>
14.546939740666662
> <ALOGPS_LOGS>
-7.18
> <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>
119.35999999999999
> <JCHEM_REFRACTIVITY>
206.1778
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.86e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(docosanoyloxy)-3-(hexadecanoyloxy)propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB003016
> <GENERIC_NAME>
PA(16:0/22:0)
$$$$