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 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7381 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4525 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1670 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8815 -5.7814 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 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
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>
MMDBc0047244
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H62NO10P/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/h9-12,30-31H,3-8,13-29,35H2,1-2H3,(H,38,39)(H,40,41)/b11-9-,12-10-/t30-,31+/m1/s1
> <INCHI_KEY>
BPFJDFFAZFFCBH-QPBIGPORSA-N
> <FORMULA>
C34H62NO10P
> <MOLECULAR_WEIGHT>
675.8305
> <EXACT_MASS>
675.411133721
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
76.94190650553288
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
3.44
> <JCHEM_LOGP>
6.991388792232607
> <ALOGPS_LOGS>
-6.35
> <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>
180.66300000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$