Mrv0541 02231219042D
65 67 0 0 1 0 999 V2000
-0.3738 2.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 1.1682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8146 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 0.3972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8146 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 2.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 3.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 1.1838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8069 0.3972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4789 -0.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -0.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 3.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5390 4.6690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 0.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -0.1908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.2804 0.8762 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 0.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 -0.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2804 -0.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2920 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1059 0.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2765 -2.5468 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 -2.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 -3.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1527 -2.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9789 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -1.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -2.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -2.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 -2.5312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2812 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2812 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 -0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7103 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7103 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2812 2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 6 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
10 15 1 1 0 0 0
11 16 1 6 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
39 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
43 45 2 0 0 0 0
44 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
49 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 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
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
7 9 1 0 0 0 0
10 11 1 0 0 0 0
14 17 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00301
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCC(=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/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32?,36-/m1/s1
> <INCHI_KEY>
MNBKLUUYKPBKDU-TZIIWEFPSA-N
> <FORMULA>
C37H66N7O17P3S
> <MOLECULAR_WEIGHT>
1005.943
> <EXACT_MASS>
1005.344873947
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
100.18684951322862
> <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-(hexadecanoylsulfanyl)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>
2.35
> <JCHEM_LOGP>
-0.4952823779663507
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178444
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
236.64790000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadecanoylsulfanyl)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
> <YMDB_ID>
YMDB00301
> <GENERIC_NAME>
Palmityl-CoA
> <SYNONYMS>
hexadecanoyl CoA; hexadecanoyl Coenzyme A; palmitoyl CoA; palmitoyl coenzyme a; palmitoyl-CoA; palmitoyl-Coenzyme A; Palmityl-CoA; Palmityl-Coenzyme A; s-hexadecanoate; s-hexadecanoate CoA; s-hexadecanoate Coenzyme A; s-hexadecanoic acid; s-palmitoylcoenzyme a
$$$$