Mrv0541 02231219552D
61 63 0 0 1 0 999 V2000
29.9355 -11.9386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.6583 -11.6073 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.2327 -12.6301 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.6540 -12.4832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.1415 -14.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1052 -12.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0477 -13.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5643 -13.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2114 -10.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0461 -11.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9009 -12.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2704 -12.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4072 -12.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7164 -13.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7489 -11.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6665 -13.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9909 -11.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3171 -13.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1651 -11.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0079 -11.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7735 -13.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1002 -15.1236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1002 -16.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6050 -14.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8905 -16.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6050 -17.4376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0031 -12.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8458 -12.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3587 -13.0045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8727 -13.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1429 -13.2608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3564 -14.3394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8112 -12.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3195 -15.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5816 -15.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3195 -16.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8285 -12.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6050 -16.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5816 -13.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0754 -12.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1654 -11.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4916 -13.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8905 -15.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2499 -12.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6713 -12.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9452 -9.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4244 -12.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8604 -8.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2770 -9.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5287 -7.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3618 -10.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4439 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6934 -10.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0927 -12.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1122 -6.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7783 -11.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5141 -12.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1100 -12.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2672 -12.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3569 -11.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6886 -12.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 59 1 0 0 0 0
1 61 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
29 6 1 1 0 0 0
7 30 1 0 0 0 0
8 33 1 0 0 0 0
13 40 1 0 0 0 0
39 16 1 6 0 0 0
19 44 2 0 0 0 0
20 54 2 0 0 0 0
21 61 2 0 0 0 0
32 22 1 1 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 35 2 0 0 0 0
23 36 1 0 0 0 0
24 34 2 0 0 0 0
24 43 1 0 0 0 0
25 38 1 0 0 0 0
25 43 2 0 0 0 0
26 38 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 54 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 1 0 0 0
34 36 1 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
37 41 1 0 0 0 0
37 42 1 0 0 0 0
39 44 1 0 0 0 0
45 47 1 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
47 54 1 0 0 0 0
48 50 1 0 0 0 0
49 51 1 0 0 0 0
50 52 1 0 0 0 0
51 53 1 0 0 0 0
52 55 1 0 0 0 0
53 56 1 0 0 0 0
56 58 2 0 0 0 0
57 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00292
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCC\C=C/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(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26?,27+,28+,32-/m1/s1
> <INCHI_KEY>
XEMIVMKTVGRFTD-BFJLDWRUSA-N
> <FORMULA>
C33H56N7O17P3S
> <MOLECULAR_WEIGHT>
947.821
> <EXACT_MASS>
947.266623627
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
90.04208942395424
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(3Z)-dodec-3-enoylsulfanyl]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>
1.44
> <JCHEM_LOGP>
-2.635478694633021
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.67877117985815
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
219.3605000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-dodecenoyl-coa
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00292
> <GENERIC_NAME>
3Z-dodecenoyl-CoA
> <SYNONYMS>
(3Z)-dodec-3-enoyl-CoA; (3Z)-dodec-3-enoyl-Coenzyme A; S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioate; S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioic acid
$$$$