Mrv0541 02241203392D
52 51 0 0 1 0 999 V2000
3.7731 -5.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3484 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 -4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7773 -5.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7794 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9432 -4.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0725 -4.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4887 -5.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3554 -4.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2063 -5.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0731 -3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9176 -5.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7843 -4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6352 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5019 -3.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3466 -5.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2128 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9305 -3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6418 -4.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3594 -3.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0641 -5.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0706 -4.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7883 -3.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7754 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4995 -4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4930 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2171 -3.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2044 -5.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9284 -4.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9219 -5.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6501 -3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9324 -3.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0749 -3.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3573 -4.2816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6460 -3.8634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6329 -5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3506 -5.1061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3613 -3.9081 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
16.6525 -3.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6265 -6.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0966 -3.1679 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.9104 -4.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2211 -3.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7859 -4.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5036 -3.8855 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.0598 -5.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6309 -5.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9196 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 -5.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -4.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 39 1 0 0 0 0
6 39 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 22 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 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
32 39 1 0 0 0 0
33 44 1 0 0 0 0
34 35 1 0 0 0 0
34 45 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 6 0 0 0
36 40 1 1 0 0 0
37 38 1 0 0 0 0
37 41 2 0 0 0 0
42 46 1 0 0 0 0
43 46 2 0 0 0 0
44 46 1 0 0 0 0
45 46 1 0 0 0 0
47 4 1 0 0 0 0
2 47 1 0 0 0 0
48 2 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
1 51 1 0 0 0 0
52 1 1 0 0 0 0
M CHG 2 39 1 42 -1
M END
> <DATABASE_ID>
FDB028767
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1
> <INCHI_KEY>
AADLTHQNYQJHQV-SVLGDMRNSA-N
> <FORMULA>
C43H87N2O6P
> <MOLECULAR_WEIGHT>
759.1344
> <EXACT_MASS>
758.630175038
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
97.09502704379588
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.80
> <JCHEM_LOGP>
9.843676496195078
> <ALOGPS_LOGS>
-7.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.499201320641198
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709150288593719
> <JCHEM_PKA_STRONGEST_BASIC>
0.011796153944246268
> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002
> <JCHEM_REFRACTIVITY>
232.34590000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.86e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
C20 sphingomyelin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028767
> <GENERIC_NAME>
SM(d18:1/20:0)
$$$$