Mrv1652308091922582D
64 66 0 0 1 0 999 V2000
30.1517 -9.1181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.4843 -8.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8968 -9.9027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.8168 -9.1181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.0718 -9.9027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.3817 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4060 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1488 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6915 -13.5716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9771 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2626 -13.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7199 -11.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9771 -12.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7199 -11.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2910 -11.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0054 -10.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4344 -9.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3074 -8.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7199 -9.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1324 -8.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0054 -9.8590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2909 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1488 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7988 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4488 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9738 -8.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9738 -10.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6238 -8.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6238 -10.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9738 -9.4465 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.6238 -9.4465 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.0322 -8.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5868 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 -11.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4118 -11.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5868 -11.3952 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.5868 -12.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9363 -8.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.5495 -9.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2719 -8.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2639 -9.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5495 -10.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.0924 -8.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.9784 -9.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2640 -10.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9784 -10.2401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.6928 -9.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8633 -13.1591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25.5778 -14.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5778 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2922 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0067 -14.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0067 -13.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.7212 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4356 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1501 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8645 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5790 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2935 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0080 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7224 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4369 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1513 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8658 -13.1591 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 50 1 0 0 0 0
50 49 2 0 0 0 0
50 51 1 0 0 0 0
51 53 1 0 0 0 0
53 52 1 6 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
M END
> <DATABASE_ID>
YMDB00473
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCC[C@H](O)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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1
> <INCHI_KEY>
OXBHKMHNDGRDCZ-STLSENOWSA-N
> <FORMULA>
C35H62N7O18P3S
> <MOLECULAR_WEIGHT>
993.889
> <EXACT_MASS>
993.308488441
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
97.69398742554547
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <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-3-({2-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.19
> <JCHEM_LOGP>
-1.5216390181479615
> <ALOGPS_LOGS>
-2.63
> <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>
383.8599999999999
> <JCHEM_REFRACTIVITY>
228.9614
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-hydroxytetradecanoyl-coa
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00473
> <GENERIC_NAME>
(S)-3-hydroxytetradecanoyl-CoA
> <SYNONYMS>
(S)-3-Hydroxytetradecanoyl-CoA; (S)-3-Hydroxytetradecanoyl-Coenzyme A
$$$$