Structure #1
Mrv0541 02241206552D
58 60 0 0 0 0 999 V2000
28.3038 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6538 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3341 4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6196 4.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0498 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0498 2.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6209 4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9064 4.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7630 4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6222 -4.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4788 -1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7935 -6.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1529 -7.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0485 4.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3367 -5.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3354 3.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9051 4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4775 4.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4586 -7.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6424 -5.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0903 -4.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4788 0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2123 -8.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3724 -7.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7643 1.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2299 -6.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4788 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2985 -9.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3354 4.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7643 1.8868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8798 -7.7141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.0398 -6.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.7050 -8.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.5654 -6.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0485 3.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6209 3.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1907 4.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9051 5.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4775 3.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4629 -5.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1933 1.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0498 0.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3014 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7915 -2.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8311 -3.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3202 -2.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.4952 -4.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0183 -2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3683 -2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6222 -3.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1933 -1.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.4229 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2619 -3.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1933 -3.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0465 -3.7283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.9077 -3.4757 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.1933 -2.2382 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.1920 4.7743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
30 6 1 4 0 0 0
7 8 1 0 0 0 0
29 7 1 4 0 0 0
8 58 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 50 1 0 0 0 0
11 27 1 0 0 0 0
11 51 1 0 0 0 0
12 31 2 0 0 0 0
12 32 1 0 0 0 0
13 33 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 52 1 0 0 0 0
16 29 2 0 0 0 0
16 36 1 0 0 0 0
17 37 2 0 0 0 0
17 38 1 0 0 0 0
18 39 2 0 0 0 0
18 58 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 31 1 0 0 0 0
24 32 2 0 0 0 0
24 34 1 0 0 0 0
25 30 2 0 0 0 0
25 42 1 0 0 0 0
26 34 1 0 0 0 0
26 52 1 0 0 0 0
43 55 1 0 0 0 0
44 55 1 0 0 0 0
45 55 2 0 0 0 0
46 56 1 0 0 0 0
47 56 2 0 0 0 0
48 57 1 0 0 0 0
49 57 2 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 END
> <DATABASE_ID>
M2MDB001076
> <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)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)
> <INCHI_KEY>
OTEACGAEDCIMBS-UHFFFAOYSA-N
> <FORMULA>
C27H44N7O20P3S
> <MOLECULAR_WEIGHT>
911.659
> <EXACT_MASS>
911.157467109
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
82.45762546111663
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({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)-4-hydroxy-6-oxohexanoic acid
> <ALOGPS_LOGP>
-0.60
> <JCHEM_LOGP>
-4.8050209199097
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8823678628792213
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8204598129704639
> <JCHEM_PKA_STRONGEST_BASIC>
4.8436685269520865
> <JCHEM_POLAR_SURFACE_AREA>
428.1400000000001
> <JCHEM_REFRACTIVITY>
194.86220000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(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]-4-hydroxy-6-oxohexanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20231
> <GENERIC_NAME>
3-Hydroxyadipyl-CoA
$$$$