LS-7662
Mrv0541 02231215022D
47 50 0 0 0 0 999 V2000
-1.0587 -2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 -3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 -2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 -1.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 -2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 -3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 -1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 -2.6799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2024 -3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9174 0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0587 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3713 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0574 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 -0.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7724 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0574 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 -3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 1.8563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3713 2.2399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3437 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 3.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 3.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -0.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6310 0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9160 1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2010 0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4874 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3460 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3460 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
5 9 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
14 13 1 6 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
16 17 1 0 0 0 0
13 17 1 0 0 0 0
18 19 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 6 0 0 0
18 23 1 0 0 0 0
4 24 1 0 0 0 0
20 24 2 0 0 0 0
8 25 1 1 0 0 0
12 26 2 0 0 0 0
14 27 1 0 0 0 0
15 27 1 1 0 0 0
17 28 1 6 0 0 0
19 29 1 1 0 0 0
23 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
19 32 1 0 0 0 0
30 33 1 1 0 0 0
31 34 1 6 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
21 37 1 1 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 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 1 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
40 47 1 1 0 0 0
M END
> <DATABASE_ID>
FDB002337
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1
> <INCHI_KEY>
NCXMLFZGDNKEPB-BQGNJOPGSA-N
> <FORMULA>
C33H47NO13
> <MOLECULAR_WEIGHT>
665.7252
> <EXACT_MASS>
665.304740595
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
68.19403432107165
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
> <ALOGPS_LOGP>
-3.46
> <JCHEM_LOGP>
-1.694913093638562
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.830297037788116
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579739281946898
> <JCHEM_PKA_STRONGEST_BASIC>
9.113107009890703
> <JCHEM_POLAR_SURFACE_AREA>
230.98999999999998
> <JCHEM_REFRACTIVITY>
169.88260000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
natamycin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002337
> <GENERIC_NAME>
Natamycin
$$$$