Mrv0541 02241222332D
56 58 0 0 1 0 999 V2000
26.4894 -2.1919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.8220 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2345 -2.9765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.1545 -2.1919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.4095 -2.9765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.7194 -3.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7437 -6.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4865 -6.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0292 -6.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3148 -6.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6003 -6.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0576 -4.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3148 -5.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0576 -4.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6287 -4.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3431 -3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7721 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6451 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0576 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4701 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3431 -2.9328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6286 -2.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4865 -2.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1365 -2.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7865 -2.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3115 -1.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3115 -3.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9615 -1.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9615 -3.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3115 -2.5203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.9615 -2.5203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.3699 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9245 -3.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0995 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7495 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9245 -4.4690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.9245 -5.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2740 -1.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8872 -2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6096 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6016 -2.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8872 -3.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4301 -1.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3161 -2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6017 -3.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3161 -3.3139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.0305 -2.0764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2010 -6.2329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.9154 -7.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9154 -6.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6299 -6.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3444 -7.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3444 -6.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0588 -5.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0588 -6.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7733 -6.6454 0.0000 O 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 2 0 0 0 0
53 55 1 0 0 0 0
55 54 2 0 0 0 0
55 56 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00717
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
> <INCHI_KEY>
NFVGYLGSSJPRKW-CITAKDKDSA-N
> <FORMULA>
C26H40N7O19P3S
> <MOLECULAR_WEIGHT>
879.618
> <EXACT_MASS>
879.131252359
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
77.61848625310338
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methylidene-4-oxobutanoic acid
> <ALOGPS_LOGP>
-0.44
> <JCHEM_LOGP>
-6.702056925205317
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.8307159860430309
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249584973577533
> <JCHEM_PKA_STRONGEST_BASIC>
4.987411744502679
> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999
> <JCHEM_REFRACTIVITY>
187.47920000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.71e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
itaconyl-coa
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00717
> <GENERIC_NAME>
itaconyl-CoA
> <SYNONYMS>
Itaconoyl CoA; Itaconoyl coenzyme A; Itaconyl-CoA; S-(1-hydrogen methylenesuccinate) CoA; S-(1-hydrogen methylenesuccinate) Coenzyme A; S-3-methylenesuccinate CoA; S-3-methylenesuccinate Coenzyme A; S-itaconate CoA; S-itaconate Coenzyme A
$$$$