PA(16:0/18:0)
Mrv1652303302022142D
47 46 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
3.0097 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
-3.7278 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5843 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2984 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0125 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7266 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4407 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1549 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8690 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5831 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2972 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0113 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
-2.0376 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 -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
-4.1800 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8941 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6082 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3223 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0364 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7505 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4646 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1788 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8929 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6070 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3212 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0353 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7494 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4635 -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
M END
> <DATABASE_ID>
YMDB13536
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
> <INCHI_KEY>
GASPGIDKILJBMM-PGUFJCEWSA-N
> <FORMULA>
C37H73O8P
> <MOLECULAR_WEIGHT>
676.957
> <EXACT_MASS>
676.504306309
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
84.86791932814702
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.04
> <JCHEM_LOGP>
12.768665080666665
> <ALOGPS_LOGS>
-6.87
> <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>
187.7738
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.12e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB13536
> <GENERIC_NAME>
PA(16:0/18:0)
$$$$