Mrv0541 02251208072D
78 80 0 0 1 0 999 V2000
16.8982 -5.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1445 -5.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3908 -4.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8090 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2939 -6.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9584 -7.2777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7120 -7.6132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.2047 -6.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6228 -8.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1077 -8.6988 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7752 -8.2139 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.4403 -9.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5926 -9.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4131 -9.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8981 -9.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7231 -9.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9780 -10.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3106 -11.2170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3106 -12.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6431 -10.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8585 -10.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2454 -10.4350 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7974 -9.8219 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.6934 -11.0481 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.6323 -9.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7626 -10.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4301 -10.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0975 -10.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8426 -11.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2551 -12.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0801 -12.4861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8426 -13.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0176 -13.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6051 -12.4861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0176 -11.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4801 -4.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3006 -4.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9951 -3.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3307 -2.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1747 -3.7680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8391 -4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0187 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6831 -5.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1680 -6.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8626 -5.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5270 -6.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7066 -6.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3710 -7.0414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5505 -7.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0656 -6.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2150 -7.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6999 -8.5488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5204 -8.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3643 -9.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5439 -9.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2083 -10.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3878 -10.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0523 -10.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5372 -11.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2017 -12.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6865 -13.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3510 -13.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8359 -14.4920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6564 -14.4057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.1413 -15.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9618 -14.9870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2973 -14.2332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4467 -15.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1112 -16.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2672 -15.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5003 -15.2456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9853 -15.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6799 -15.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 -16.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -16.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 -16.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 -17.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6732 -17.5929 0.0000 O 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
2 4 1 0 0 0 0
2 36 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 1 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 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
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 1 0 0 0
63 71 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
71 72 1 1 0 0 0
71 73 1 0 0 0 0
73 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
76 78 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
> <DATABASE_ID>
FDB029138
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H](CCC\C=C/C=C/C=C/[C@@H](SC[C@@H](N)C(O)=O)[C@@H](O)CCCC(O)=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/C42H67N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-29,34-36,40,51-52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/p-4/b4-3-,7-5+,13-9+/t25-,26+,27-,28+,29+,34-,35-,36?,40+/m0/s1
> <INCHI_KEY>
APLMMNVXTIRDHJ-RWNJKCKMSA-J
> <FORMULA>
C42H63N8O23P3S2
> <MOLECULAR_WEIGHT>
1205.041
> <EXACT_MASS>
1204.266031278
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
115.46110271419386
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(3S,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-3,14-dihydroxyheptadeca-7,9,11-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-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>
-0.30
> <JCHEM_LOGP>
-6.55947942238315
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.7775672420106492
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8090584452853564
> <JCHEM_PKA_STRONGEST_BASIC>
9.130328366113016
> <JCHEM_POLAR_SURFACE_AREA>
516.03
> <JCHEM_REFRACTIVITY>
275.5595000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(3S,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-3,14-dihydroxyheptadeca-7,9,11-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-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>
FDB029138
> <GENERIC_NAME>
16(S)-Hydroxy-18-oxo-18-CoA-LTE4
$$$$