m1377
Mrv1572012151520132D
61 60 0 0 1 0 999 V2000
21.1276 -3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2288 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5536 -4.5894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8784 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9038 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2032 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0267 -5.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5790 -4.1996 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1892 -3.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9688 -4.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2541 -3.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9292 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6043 -3.8098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1413 -5.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3005 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0978 -3.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3005 -2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1079 -4.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4888 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4888 -3.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7747 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0605 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3464 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5213 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8072 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0931 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2681 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5539 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8398 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3006 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5864 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7614 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0473 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 -6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5981 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8839 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1698 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4556 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7415 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0273 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3132 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5991 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7741 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0600 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3458 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 1 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
6 19 1 0 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
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 1 1 6 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
19 20 2 0 0 0 0
19 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 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 7 1 0 0 0 0
42 43 2 0 0 0 0
42 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 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006274
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C47H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,26,28,32,34,43-44H,3-4,6,8-10,12,15,18,21,25,27,29-31,33,35-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,28-26-,34-32-/t43-,44+/m1/s1
> <INCHI_KEY>
LNXULFXDILXWDN-UDMPZHBKSA-N
> <FORMULA>
C47H76NO10P
> <MOLECULAR_WEIGHT>
846.096
> <EXACT_MASS>
845.520684649
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
95.93556870975267
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
5.10
> <JCHEM_LOGP>
10.599251497235715
> <ALOGPS_LOGS>
-7.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960156533424
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991702005
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.68
> <JCHEM_REFRACTIVITY>
247.17560000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.91e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24157
> <GENERIC_NAME>
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))
$$$$