Mrv0541 02251204532D
58 57 0 0 1 0 999 V2000
6.8507 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2796 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2796 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9941 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9941 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7086 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9954 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2822 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 4.3677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.1717 4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8217 4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 3.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 2.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9967 1.8927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 1.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8559 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8559 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5703 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2848 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9993 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7137 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4282 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1427 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8572 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5716 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 6.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 2.7177 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
9 8 1 4 0 0 0
9 10 2 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
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 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
25 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
22 35 1 1 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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
44 43 1 4 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
47 46 1 4 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
50 49 1 4 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
22 57 1 6 0 0 0
30 58 1 6 0 0 0
M END
> <DATABASE_ID>
FDB029009
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,40-41H,3-10,12,14-16,20,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/t40-,41+/m1/s1
> <INCHI_KEY>
HSAQFLIHNUSBEE-ZFESHMOZSA-N
> <FORMULA>
C44H78NO10P
> <MOLECULAR_WEIGHT>
812.0646
> <EXACT_MASS>
811.536334233
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
95.71232627211403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
5.11
> <JCHEM_LOGP>
10.713232128899275
> <ALOGPS_LOGS>
-7.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015655449
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061
> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998
> <JCHEM_REFRACTIVITY>
228.90620000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.76e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029009
> <GENERIC_NAME>
PS(18:1(9Z)/20:3(8Z,11Z,14Z))
$$$$