Mrv0541 02251208052D
62 64 0 0 1 0 999 V2000
10.6825 -20.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3499 -19.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 -18.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9311 -18.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8449 -17.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5123 -17.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4261 -16.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6724 -15.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5861 -15.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8325 -14.7428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7462 -13.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1650 -15.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4113 -14.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3251 -14.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7439 -15.3770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8301 -16.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1627 -16.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -17.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5815 -17.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8278 -17.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 -18.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0003 -19.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0865 -20.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4191 -20.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6654 -20.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5053 -21.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -21.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2590 -21.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5945 -21.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 -22.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0127 -22.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6801 -21.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4338 -21.9409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.7693 -21.1872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.0982 -22.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1875 -22.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8549 -21.7915 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3700 -21.1241 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.3398 -22.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5224 -21.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2760 -21.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9435 -21.1573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9435 -20.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7281 -20.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2131 -20.7448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0381 -20.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7281 -21.4122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9831 -22.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4310 -22.8100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.8179 -22.2579 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.0441 -23.3620 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.8790 -23.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9831 -19.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4981 -18.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9831 -17.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7677 -18.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4822 -17.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4822 -16.9752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1966 -18.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1966 -19.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4822 -19.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7677 -19.0378 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 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 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
42 47 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 53 1 1 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
49 52 2 0 0 0 0
53 54 1 0 0 0 0
53 62 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 62 2 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
M CHG 4 34 -1 38 -1 50 -1 51 -1
M END
> <DATABASE_ID>
FDB029086
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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
> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-22,26-28,32,41,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b9-8-/t21-,22+,26-,27-,28?,32+/m0/s1
> <INCHI_KEY>
XPCGRNRSXHPWGU-IDCSGFPPSA-J
> <FORMULA>
C33H52N7O18P3S
> <MOLECULAR_WEIGHT>
959.788
> <EXACT_MASS>
959.230238121
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
90.62151871765572
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-3-({2-[(2-{[(3S,6Z)-3-hydroxydodec-6-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
> <ALOGPS_LOGP>
1.41
> <JCHEM_LOGP>
-3.8662897616330203
> <ALOGPS_LOGS>
-2.48
> <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>
395.1799999999999
> <JCHEM_REFRACTIVITY>
216.38920000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-({2-[(2-{[(3S,6Z)-3-hydroxydodec-6-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029086
> <GENERIC_NAME>
(3S)-3-Hydroxydodec-cis-6-enoyl-CoA
$$$$