Mrv1652303032023552D
59 60 0 0 0 0 999 V2000
-4.5506 -17.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9631 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7836 -16.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2685 -17.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0890 -17.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 -16.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -15.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9162 -16.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0597 -16.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7741 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7741 -17.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9175 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6320 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3465 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0609 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7754 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4899 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2044 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2906 -15.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6775 -14.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0976 -15.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4331 -14.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5101 -15.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3305 -15.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6661 -16.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4866 -16.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8221 -17.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6426 -17.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9580 -16.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -15.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 -14.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 -13.9394 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 -13.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1702 -13.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5827 -14.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4077 -14.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8202 -15.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8202 -13.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4077 -13.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 -17.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 -17.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5202 -13.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6452 -13.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
2 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
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 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 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
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 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
43 44 1 0 0 0 0
39 45 1 0 0 0 0
21 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
7 56 2 0 0 0 0
56 57 1 0 0 0 0
56 1 1 0 0 0 0
45 34 1 0 0 0 0
58 48 1 0 0 0 0
59 54 1 0 0 0 0
M END
> <DATABASE_ID>
FDB034789
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1
> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO12P/c1-6-8-19-26-41-35(4)36(5)42(58-41)27-21-16-13-14-17-22-28-43(47)53-31-38(32-54-59(51,52)55-33-39(46)45(49)50)57-44(48)29-23-18-12-10-9-11-15-20-25-40-34(3)30-37(56-40)24-7-2/h30,38-39H,6-29,31-33,46H2,1-5H3,(H,49,50)(H,51,52)
> <INCHI_KEY>
XWSKYQAQMSJPSP-UHFFFAOYSA-N
> <FORMULA>
C45H76NO12P
> <MOLECULAR_WEIGHT>
854.072
> <EXACT_MASS>
853.510513889
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
101.10895852134533
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid
> <ALOGPS_LOGP>
3.65
> <JCHEM_LOGP>
9.886791931095107
> <ALOGPS_LOGS>
-5.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178409783797371
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680908973326146
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935
> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998
> <JCHEM_REFRACTIVITY>
228.9786000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB034789
> <GENERIC_NAME>
PS(DiMe(9,5)/MonoMe(11,3))
$$$$