Structure #1
Mrv0541 02241207302D
58 60 0 0 0 0 999 V2000
10.2422 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4172 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2613 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9593 0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1343 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4021 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6876 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5455 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2600 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4034 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8323 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1152 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 -1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1178 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1165 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6889 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 -0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5442 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0146 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2587 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8082 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8297 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -0.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8310 -0.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9731 -0.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 -1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -1.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 0.5018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 -0.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5468 -0.2624 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
19.1178 -1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1165 0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6889 -1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5442 -1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2587 0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 -1.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 -2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -2.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 1.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6699 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0988 1.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2738 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 0.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4008 0.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 -1.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9718 0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -2.0294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 0.5626 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.6863 0.5626 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.9744 0.1501 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
31 7 1 4 0 0 0
8 9 1 0 0 0 0
30 8 1 4 0 0 0
9 58 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 50 1 0 0 0 0
13 28 1 0 0 0 0
13 51 1 0 0 0 0
14 32 2 0 0 0 0
14 33 1 0 0 0 0
15 34 2 0 0 0 0
15 35 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
18 30 2 0 0 0 0
18 38 1 0 0 0 0
19 39 2 0 0 0 0
19 58 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
23 41 1 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
25 33 2 0 0 0 0
25 35 1 0 0 0 0
26 31 2 0 0 0 0
26 42 1 0 0 0 0
27 35 1 0 0 0 0
27 52 1 0 0 0 0
43 55 2 0 0 0 0
44 55 1 0 0 0 0
45 55 1 0 0 0 0
46 56 1 0 0 0 0
47 56 2 0 0 0 0
48 57 2 0 0 0 0
49 57 1 0 0 0 0
50 56 1 0 0 0 0
51 57 1 0 0 0 0
53 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
M CHG 1 36 1
M END
> <DATABASE_ID>
M2MDB001380
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1
> <INCHI_KEY>
BBRISSLDTUHWKG-UHFFFAOYSA-O
> <FORMULA>
C28H50N8O18P3S
> <MOLECULAR_WEIGHT>
911.726
> <EXACT_MASS>
911.217662062
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
84.68050755158235
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-4-oxobutyl]trimethylazanium
> <ALOGPS_LOGP>
-1.61
> <JCHEM_LOGP>
-8.843175039623675
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8332582842738976
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251640384346506
> <JCHEM_PKA_STRONGEST_BASIC>
4.791919950033473
> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001
> <JCHEM_REFRACTIVITY>
213.2559000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.72e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2-{[3-({4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl}trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20578
> <GENERIC_NAME>
L-Carnitinyl-CoA
$$$$