Mrv0541 02251207302D
58 57 0 0 1 0 999 V2000
-13.3698 7.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5771 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3790 6.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5863 6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3882 5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5955 5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3974 4.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6047 4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0103 4.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2176 4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6232 4.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8213 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2268 6.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0379 7.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4434 8.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 7.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 8.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 8.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 8.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 7.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 7.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6784 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 7.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 8.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 8.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 7.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 8.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 8.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 8.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 8.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 6.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 4.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 3.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 4.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4461 4.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2387 4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 6.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 6.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0839 5.3142 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 5.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 4.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 3.4837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4894 2.9117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 3.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 3.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 2.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 7.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 3.7125 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
6 5 1 4 0 0 0
6 7 2 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
12 11 1 4 0 0 0
12 13 2 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 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 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 34 1 4 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
38 37 1 4 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
41 40 1 4 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
23 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
23 57 1 1 0 0 0
52 58 1 6 0 0 0
M END
> <DATABASE_ID>
FDB029031
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H74NO10P/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/h6,8,11-14,17-19,21-22,24,40-41H,3-5,7,9-10,15-16,20,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/t40-,41+/m1/s1
> <INCHI_KEY>
BTLPXUBRNVYZGB-ZFESHMOZSA-N
> <FORMULA>
C44H74NO10P
> <MOLECULAR_WEIGHT>
808.0328
> <EXACT_MASS>
807.505034105
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
93.82560332503432
> <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-(octadeca-9,12,15-trienoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.89
> <JCHEM_LOGP>
9.989388815565942
> <ALOGPS_LOGS>
-7.01
> <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>
231.13940000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.92e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propoxyphosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029031
> <GENERIC_NAME>
PS(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))
$$$$