Mrv1652308111919292D
61 63 0 0 1 0 999 V2000
15.7725 -19.0538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1051 -18.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5175 -19.8384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4376 -19.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6926 -19.8384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0025 -20.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0268 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7696 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3123 -23.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5978 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -23.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3407 -21.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5978 -22.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3407 -21.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9118 -21.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6262 -20.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0551 -19.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 -18.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3407 -19.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7532 -18.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6262 -19.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9117 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7696 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4196 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0696 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5946 -18.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5946 -20.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2446 -18.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2446 -20.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5946 -19.3822 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.2446 -19.3822 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.6530 -18.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2076 -20.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3826 -21.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0326 -21.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2076 -21.3309 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.2076 -22.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5570 -18.7989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1703 -19.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8927 -18.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8847 -18.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1703 -20.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7132 -18.1314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5992 -19.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8847 -20.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5992 -20.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3136 -18.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4841 -23.0948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.1986 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1986 -24.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4524 -23.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9130 -23.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6274 -23.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1667 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8811 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5956 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3101 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0246 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7390 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4534 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1681 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
52 53 1 0 0 0 0
53 51 2 0 0 0 0
54 55 1 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
51 54 1 0 0 0 0
49 52 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030411
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](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/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26-,27-,28+,32-/m1/s1
> <INCHI_KEY>
XEMIVMKTVGRFTD-REDSNERGSA-N
> <FORMULA>
C33H56N7O17P3S
> <MOLECULAR_WEIGHT>
947.82
> <EXACT_MASS>
947.266625539
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
92.43300261584662
> <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-({[({[(3R)-3-{[2-({2-[(3Z)-dodec-3-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>
1.44
> <JCHEM_LOGP>
-1.5418869378146267
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
219.3605
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cis-dodec-3-enoyl-coa
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030411
> <GENERIC_NAME>
3-cis-dodecenoyl-CoA
$$$$