Mrv0541 02241203382D
52 51 0 0 1 0 999 V2000
5.7517 -4.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6237 -5.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5727 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7738 -4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8952 -4.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4585 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3457 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1803 -4.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0524 -5.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8871 -4.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7743 -5.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6090 -4.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4811 -5.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3158 -4.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2030 -5.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0374 -4.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7442 -4.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4661 -4.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1728 -4.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9098 -5.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8947 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6015 -4.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6317 -5.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3234 -4.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3385 -5.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0302 -4.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0604 -5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7521 -4.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7672 -5.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4513 -3.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7446 -4.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8876 -4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1808 -4.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4589 -4.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4888 -5.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1956 -5.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1733 -4.1184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
16.4438 -3.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5039 -6.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8904 -3.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7414 -4.8771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.0227 -3.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6091 -4.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3159 -4.1703 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.9169 -6.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1950 -5.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4882 -6.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7664 -5.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 -6.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3376 -5.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 -6.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -5.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
3 37 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
7 9 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 20 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 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
23 25 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 34 1 0 0 0 0
29 35 1 0 0 0 0
30 31 1 0 0 0 0
30 37 1 0 0 0 0
31 42 1 0 0 0 0
33 32 1 6 0 0 0
32 43 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
34 38 1 1 0 0 0
35 36 1 0 0 0 0
35 39 2 0 0 0 0
40 44 2 0 0 0 0
41 44 1 0 0 0 0
42 44 1 0 0 0 0
43 44 1 0 0 0 0
45 2 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 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
52 51 1 0 0 0 0
M CHG 2 37 1 41 -1
M END
> <DATABASE_ID>
FDB028757
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H89N2O6P/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/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m0/s1
> <INCHI_KEY>
UGRZESKDAPEULH-ACEXITHZSA-N
> <FORMULA>
C43H89N2O6P
> <MOLECULAR_WEIGHT>
761.1503
> <EXACT_MASS>
760.645825102
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
98.37652800450223
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.74
> <JCHEM_LOGP>
10.048272644638768
> <ALOGPS_LOGS>
-7.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.700289304677696
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.871228359113159
> <JCHEM_PKA_STRONGEST_BASIC>
0.02541409191235433
> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002
> <JCHEM_REFRACTIVITY>
231.38330000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.58e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
C20DH sphingomyelin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028757
> <GENERIC_NAME>
SM(d18:0/20:0)
$$$$