PE-NMe(18:1(9Z)/18:2(9Z,12Z))
Mrv1652303302022192D
53 52 0 0 1 0 999 V2000
29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2231 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3981 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6840 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9698 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2557 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5416 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8275 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1134 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3993 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6851 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2139 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4998 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7857 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0715 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2465 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5324 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8183 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9933 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2792 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5651 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8510 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1369 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4227 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 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 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 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
35 36 2 0 0 0 0
35 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 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 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
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
FDB095503
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,40,43H,4-12,14,16-17,22-39H2,1-3H3,(H,46,47)/b15-13-,20-18-,21-19-
> <INCHI_KEY>
SWSAICQRJDJASD-MXLPAPOISA-N
> <FORMULA>
C42H78NO8P
> <MOLECULAR_WEIGHT>
756.059
> <EXACT_MASS>
755.546505474
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
92.31083762858427
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-(methylamino)ethoxy]({3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinic acid
> <ALOGPS_LOGP>
8.75
> <JCHEM_LOGP>
11.36710719744056
> <ALOGPS_LOGS>
-7.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214
> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881
> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999
> <JCHEM_REFRACTIVITY>
217.53230000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.29e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)ethoxy(3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB095503
> <GENERIC_NAME>
PE-NMe(18:1(9Z)/18:2(9Z,12Z))
$$$$