Mrv0541 02241201502D
61 63 0 0 1 0 999 V2000
23.2353 -5.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2353 -7.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4645 -5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4645 -4.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9926 -7.7806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1648 -7.7806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.2353 -4.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7063 -5.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5644 -6.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9365 -7.0242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7795 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7651 -5.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6938 -8.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1514 -4.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2085 -6.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1514 -5.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8659 -6.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4636 -8.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7795 -3.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9801 -8.8369 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2665 -8.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9801 -9.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5805 -8.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1523 -6.4532 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4243 -6.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1523 -7.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7527 -5.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7107 -6.4532 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9971 -6.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7107 -7.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3111 -5.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1468 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8747 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5741 -6.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2878 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0014 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7151 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4288 -6.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1567 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8704 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5697 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2834 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9837 -5.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3699 -5.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8704 -7.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1567 -5.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2878 -5.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4332 -6.0393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 -6.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4318 -6.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -6.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5752 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2897 -6.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0042 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7187 -6.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7187 -7.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -6.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -6.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 1 1 0 0 0 0
8 1 1 0 0 0 0
5 2 1 0 0 0 0
9 2 1 0 0 0 0
4 3 2 0 0 0 0
12 3 1 0 0 0 0
11 4 1 0 0 0 0
7 4 1 0 0 0 0
6 5 1 0 0 0 0
5 18 1 6 0 0 0
6 13 1 6 0 0 0
10 6 1 0 0 0 0
8 7 2 0 0 0 0
10 9 1 0 0 0 0
10 15 1 1 0 0 0
19 11 1 0 0 0 0
14 11 2 0 0 0 0
16 12 2 0 0 0 0
20 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
24 17 1 0 0 0 0
21 20 1 0 0 0 0
22 20 2 0 0 0 0
23 20 1 0 0 0 0
25 24 1 0 0 0 0
26 24 2 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 28 1 0 0 0 0
30 28 2 0 0 0 0
31 28 1 0 0 0 0
42 29 1 0 0 0 0
33 32 1 0 0 0 0
48 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
47 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
46 39 2 0 0 0 0
41 40 1 0 0 0 0
45 40 1 0 0 0 0
42 41 1 0 0 0 0
43 41 1 0 0 0 0
44 41 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
55 54 1 0 0 0 0
56 55 1 0 0 0 0
57 56 2 0 0 0 0
58 57 1 0 0 0 0
53 54 1 0 0 0 0
48 58 1 0 0 0 0
59 58 2 0 0 0 0
60 49 1 0 0 0 0
61 60 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028376
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28?,32-/m1/s1
> <INCHI_KEY>
IRFYVBULXZMEDE-XCFIPPSPSA-N
> <FORMULA>
C33H56N7O17P3S
> <MOLECULAR_WEIGHT>
947.821
> <EXACT_MASS>
947.266623627
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
90.66332171892614
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.41
> <JCHEM_LOGP>
-2.0424002149663525
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.678771179858151
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
219.33720000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028376
> <GENERIC_NAME>
trans-2,3-Dehydrododecanoyl-CoA
$$$$