Mrv0541 02251205032D
51 50 0 0 1 0 999 V2000
7.3160 4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 6.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8414 5.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6041 5.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2579 5.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0205 5.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6743 5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4370 5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0907 4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8534 5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9623 6.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7250 6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3788 5.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1415 6.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7952 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5579 6.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2116 5.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9743 5.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0833 6.6594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8460 6.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9549 7.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7176 8.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3713 7.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8266 8.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5893 9.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6982 10.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4609 10.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5699 11.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3325 11.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4415 12.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2042 12.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8579 12.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6206 12.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7296 13.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4923 13.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6012 14.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3639 14.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4729 15.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2356 15.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3445 16.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4295 7.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5385 7.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8848 8.4836 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.3815 7.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3880 9.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2310 8.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3400 9.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6862 10.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7952 11.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7370 6.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 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
8 9 1 0 0 0 0
9 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 4 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
20 19 1 1 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 2 0 0 0 0
23 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 28 1 4 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
32 31 1 4 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
35 34 1 4 0 0 0
35 36 2 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
20 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
44 46 2 0 0 0 0
44 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
20 51 1 6 0 0 0
M END
> <DATABASE_ID>
FDB026338
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCC=CCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC=CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,33,36,40H,3-11,13,15-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
> <INCHI_KEY>
SYCLSGAGTPLKOH-RRHRGVEJSA-N
> <FORMULA>
C41H76NO7P
> <MOLECULAR_WEIGHT>
726.0184
> <EXACT_MASS>
725.535940303
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
89.51962541232156
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.26
> <JCHEM_LOGP>
11.536199688558835
> <ALOGPS_LOGS>
-7.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868821886734886
> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245
> <JCHEM_POLAR_SURFACE_AREA>
117.31
> <JCHEM_REFRACTIVITY>
213.0962
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.00e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB026338
> <GENERIC_NAME>
PE(18:3(6Z,9Z,12Z)/P-18:0)
$$$$