MiMeDB: Showing metabocard for 6,8a-Seco-6,8a-deoxy avermectin A1a aglycone (MMDBc0011648)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:26:41 UTC

Update Date

2022-08-31 06:33:21 UTC

Metabolite ID

MMDBc0011648

Metabolite Identification

Common Name

6,8a-Seco-6,8a-deoxy avermectin A1a aglycone

Description

6,8a-Seco-6,8a-deoxy avermectin A1a aglycone belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 6,8a-Seco-6,8a-deoxy avermectin A1a aglycone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105262D          

 46 49  0  0  0  0            999 V2000
    9.1346    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4197    2.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    3.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    2.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    3.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    2.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  2  0  0  0  0
 24  5  1  0  0  0  0
 24 15  1  0  0  0  0
 25  6  1  0  0  0  0
 25 17  2  0  0  0  0
 26  7  1  0  0  0  0
 26 12  2  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 25  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 34 16  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36 31  1  0  0  0  0
 37 33  2  0  0  0  0
 38 35  1  0  0  0  0
 39  8  1  0  0  0  0
 39 30  1  0  0  0  0
 40 28  1  0  0  0  0
 40 33  1  0  0  0  0
 41 27  1  0  0  0  0
 41 34  1  0  0  0  0
 42 32  1  0  0  0  0
 42 34  1  0  0  0  0
 43 10  1  0  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
M  END


  Mrv1652305152105262D          

 46 49  0  0  0  0            999 V2000
    9.1346    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4197    2.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    3.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    2.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    3.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    2.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  2  0  0  0  0
 24  5  1  0  0  0  0
 24 15  1  0  0  0  0
 25  6  1  0  0  0  0
 25 17  2  0  0  0  0
 26  7  1  0  0  0  0
 26 12  2  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 25  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 34 16  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36 31  1  0  0  0  0
 37 33  2  0  0  0  0
 38 35  1  0  0  0  0
 39  8  1  0  0  0  0
 39 30  1  0  0  0  0
 40 28  1  0  0  0  0
 40 33  1  0  0  0  0
 41 27  1  0  0  0  0
 41 34  1  0  0  0  0
 42 32  1  0  0  0  0
 42 34  1  0  0  0  0
 43 10  1  0  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011648

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C(C)\C(O)C(C)\C([H])=C(\[H])/C(/[H])=C(C)\C2(O)CC(OC)C(C)=CC2C(=O)OC2CC(C1)OC1(C2)OC(C(C)CC)C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O7/c1-9-21(2)32-24(5)15-16-34(42-32)19-28-18-27(41-34)14-13-23(4)31(36)22(3)11-10-12-26(7)35(38)20-30(39-8)25(6)17-29(35)33(37)40-28/h10-13,15-17,21-22,24,27-32,36,38H,9,14,18-20H2,1-8H3/b11-10-,23-13-,26-12-

> <INCHI_KEY>
FESJRKLWENAEBD-YKBBNOCWSA-N

> <FORMULA>
C35H52O7

> <MOLECULAR_WEIGHT>
584.794

> <EXACT_MASS>
584.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.3160508116924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10'Z,12'Z,16'Z)-6-(butan-2-yl)-9',15'-dihydroxy-7'-methoxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.661243918666668

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.86286836652264

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.572080165341909

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1083304515795405

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
168.34910000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10'Z,12'Z,16'Z)-9',15'-dihydroxy-7'-methoxy-5,6',10',14',16'-pentamethyl-6-(sec-butyl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      17.051   4.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.386   2.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.902  -3.632   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.065  -3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.380   7.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.275   8.599   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.014   3.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.341   8.075   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.717   4.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.900  -0.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.917  -1.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.403   1.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.450  -0.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.129   0.653   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.713   7.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.380   6.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.036   6.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.717   3.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.047   5.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.723   4.562   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.384   4.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.299  -2.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.293  -1.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.048   6.350   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.577   7.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.502   2.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.051   2.495   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.715   4.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.338   5.085   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.420   6.072   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.836  -2.243   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.049   4.810   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.796   5.582   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.382   4.807   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.182   4.068   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.038  -3.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.593   7.109   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.759   3.477   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.038   6.565   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.333   5.483   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.384   3.267   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.717   4.039   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       0.567  -1.080   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.981  -2.688   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.123   0.947   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.673  -1.665   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   39                                                            
CONECT    9    1   21                                                       
CONECT   10   11   12   43                                                  
CONECT   11   10   22   44                                                  
CONECT   12   10   26   45                                                  
CONECT   13   14   23   46                                                  
CONECT   14   13   27                                                       
CONECT   15   16   24                                                       
CONECT   16   15   34                                                       
CONECT   17   25   29                                                       
CONECT   18   27   28                                                       
CONECT   19   28   34                                                       
CONECT   20   30   35                                                       
CONECT   21    2    9   32                                                  
CONECT   22    3   11   31                                                  
CONECT   23    4   13   31                                                  
CONECT   24    5   15   32                                                  
CONECT   25    6   17   30                                                  
CONECT   26    7   12   35                                                  
CONECT   27   14   18   41                                                  
CONECT   28   18   19   40                                                  
CONECT   29   17   33   35                                                  
CONECT   30   20   25   39                                                  
CONECT   31   22   23   36                                                  
CONECT   32   21   24   42                                                  
CONECT   33   29   37   40                                                  
CONECT   34   16   19   41   42                                             
CONECT   35   20   26   29   38                                             
CONECT   36   31                                                            
CONECT   37   33                                                            
CONECT   38   35                                                            
CONECT   39    8   30                                                       
CONECT   40   28   33                                                       
CONECT   41   27   34                                                       
CONECT   42   32   34                                                       
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₅₂O₇

Average Mass

584.794

Monoisotopic Mass

584.371304014

IUPAC Name

(10'Z,12'Z,16'Z)-6-(butan-2-yl)-9',15'-dihydroxy-7'-methoxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one

Traditional Name

(10'Z,12'Z,16'Z)-9',15'-dihydroxy-7'-methoxy-5,6',10',14',16'-pentamethyl-6-(sec-butyl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C)\C(O)C(C)\C([H])=C(\[H])/C(/[H])=C(C)\C2(O)CC(OC)C(C)=CC2C(=O)OC2CC(C1)OC1(C2)OC(C(C)CC)C(C)C=C1

InChI Identifier

InChI=1S/C35H52O7/c1-9-21(2)32-24(5)15-16-34(42-32)19-28-18-27(41-34)14-13-23(4)31(36)22(3)11-10-12-26(7)35(38)20-30(39-8)25(6)17-29(35)33(37)40-28/h10-13,15-17,21-22,24,27-32,36,38H,9,14,18-20H2,1-8H3/b11-10-,23-13-,26-12-

InChI Key

FESJRKLWENAEBD-YKBBNOCWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Pyran
Oxane
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	5.44	ALOGPS
logP	5.66	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	168.35 m³·mol⁻¹	ChemAxon
Polarizability	65.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586219

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 6,8a-Seco-6,8a-deoxy avermectin A1a aglycone (MMDBc0011648)

MOL for #<Metabolite:0x00007fecda102088>

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3D Structure for #<Metabolite:0x00007fecda102088>