Mrv0541 02241203572D
48 47 0 0 1 0 999 V2000
21.1271 -3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2283 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5532 -4.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8780 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9034 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2028 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0263 -5.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5785 -4.1995 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1887 -3.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9683 -4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2536 -3.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9287 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6038 -3.8097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1409 -5.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2999 -3.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0972 -3.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2999 -2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1074 -4.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2001 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3436 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0581 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7726 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4870 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2015 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9160 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6304 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3449 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0594 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7739 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4884 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4884 -3.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0236 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7381 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4525 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1670 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8815 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3105 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0249 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7394 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4539 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1684 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8828 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5974 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3118 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3118 -6.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
3 7 1 6 0 0 0
8 5 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
3 14 1 1 0 0 0
13 15 1 1 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
13 1 1 6 0 0 0
19 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 2 0 0 0 0
24 25 1 0 0 0 0
25 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 6 1 0 0 0 0
32 33 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 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
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 7 1 0 0 0 0
47 48 2 0 0 0 0
M END
> <DATABASE_ID>
FDB028960
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H64NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,30-31H,3-8,10,12-29,35H2,1-2H3,(H,38,39)(H,40,41)/b11-9-/t30-,31+/m1/s1
> <INCHI_KEY>
QJXRHFQUIQZPSZ-GWLAAXAASA-N
> <FORMULA>
C34H64NO10P
> <MOLECULAR_WEIGHT>
677.8464
> <EXACT_MASS>
677.426783785
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
78.23579427757971
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
3.52
> <JCHEM_LOGP>
7.353310448899272
> <ALOGPS_LOGS>
-6.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015655446
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061
> <JCHEM_POLAR_SURFACE_AREA>
171.68
> <JCHEM_REFRACTIVITY>
179.54640000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propoxyphosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028960
> <GENERIC_NAME>
PS(14:1(9Z)/14:0)
$$$$