Mrv1533005141521392D
78 84 0 0 0 0 999 V2000
4.8300 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1168 -1.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.8313 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5458 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2602 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6892 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4036 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6740 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9760 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6905 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4049 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9924 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.8174 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1194 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8339 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2464 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.4214 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5483 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2628 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9773 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7310 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2830 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8705 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2061 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0130 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0993 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3456 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0906 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2837 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7316 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9866 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7936 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6427 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.0635 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1035 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9025 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6871 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.9420 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.4322 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4717 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.8490 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
42 47 2 0 0 0 0
39 47 1 0 0 0 0
43 48 1 0 0 0 0
38 49 1 0 0 0 0
35 49 1 0 0 0 0
37 50 1 0 0 0 0
36 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
52 55 1 0 0 0 0
22 56 1 0 0 0 0
19 57 2 0 0 0 0
9 58 2 0 0 0 0
2 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
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
66 72 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
59 77 1 0 0 0 0
62 77 1 0 0 0 0
63 74 1 0 0 0 0
M CHG 4 27 -1 31 -1 53 -1 55 -1
M END
> <DATABASE_ID>
FDB030377
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4
> <INCHI_KEY>
ZVFUUGBGZMBUAN-UHFFFAOYSA-J
> <FORMULA>
C48H70N7O19P3S
> <MOLECULAR_WEIGHT>
1174.1
> <EXACT_MASS>
1173.36819955
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
116.08278487209489
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
> <ALOGPS_LOGP>
3.13
> <JCHEM_LOGP>
0.24717832675647886
> <ALOGPS_LOGS>
-3.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9035538364645133
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508403238
> <JCHEM_PKA_STRONGEST_BASIC>
4.94590677434125
> <JCHEM_POLAR_SURFACE_AREA>
409.09
> <JCHEM_REFRACTIVITY>
277.0271
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.60e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030377
> <GENERIC_NAME>
3,24-dioxocholest-4-en-26-oyl-CoA
$$$$