Mrv1652308111922572D
67 69 0 0 1 0 999 V2000
15.7666 -19.0444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0992 -18.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5113 -19.8290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4316 -19.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6866 -19.8290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9965 -20.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0204 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7632 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3059 -23.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5914 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 -23.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3343 -21.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5914 -22.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3343 -21.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9056 -21.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6198 -20.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0487 -19.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9219 -18.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3343 -19.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7471 -18.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6198 -19.7853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9055 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7632 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4135 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0634 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5885 -18.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5885 -20.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2383 -18.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2383 -20.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5885 -19.3730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.2383 -19.3730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.6467 -18.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2014 -20.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3766 -21.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0265 -21.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2014 -21.3218 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.2014 -22.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5511 -18.7895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1644 -19.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8865 -18.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8788 -18.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1644 -20.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7073 -18.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5933 -19.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8788 -20.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5933 -20.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3077 -18.9289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4779 -23.0854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.1926 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1926 -24.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6214 -23.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9070 -23.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3358 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0502 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7646 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4792 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1934 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9079 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6225 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0516 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3372 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4803 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7660 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9090 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1947 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6234 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3377 -23.0855 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
53 54 1 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
51 53 1 0 0 0 0
49 52 1 0 0 0 0
52 51 2 0 0 0 0
61 60 1 0 0 0 0
59 61 1 0 0 0 0
63 62 1 0 0 0 0
60 63 1 0 0 0 0
65 64 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
62 65 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001759
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCC\C=C\C(=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1
> <INCHI_KEY>
NBCCUIHOHUKBMK-ZDDAFBBHSA-N
> <FORMULA>
C39H68N7O17P3S
> <MOLECULAR_WEIGHT>
1031.98
> <EXACT_MASS>
1031.360524011
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
105.17717263799202
> <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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
2.87
> <JCHEM_LOGP>
1.7186035318520432
> <ALOGPS_LOGS>
-3.10
> <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>
246.9432
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trans-octadec-2-enoyl-coa
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21363
> <GENERIC_NAME>
Trans-Octadec-2-enoyl-CoA
$$$$