MiMeDB: Showing metabocard for Oscillatoxin H (MMDBc0028549)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 18:15:43 UTC

Update Date

2022-08-31 06:53:51 UTC

Metabolite ID

MMDBc0028549

Metabolite Identification

Common Name

Oscillatoxin H

Description

Oscillatoxin H belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on Oscillatoxin H.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152120152D          

 50 53  0  0  1  0            999 V2000
    2.1730    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    7.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    5.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    5.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    9.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0605    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6080    8.2674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.6480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6480    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230    8.9349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1730    7.5059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3926    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    6.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8230    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.7914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    3.2191    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    9.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    8.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    7.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    8.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    9.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    8.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 18  1  1  1  0  0  0
 18  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  1  0  0  0
 21  4  1  6  0  0  0
 22 10  1  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  2  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  1  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 32  1  0  0  0  0
 34 24  1  0  0  0  0
 35 22  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
 38  7  1  0  0  0  0
 25 38  1  6  0  0  0
 39  8  1  0  0  0  0
 28 39  1  6  0  0  0
 40 21  1  0  0  0  0
 40 29  1  0  0  0  0
 27 41  1  6  0  0  0
 41 30  1  0  0  0  0
 42 26  1  0  0  0  0
 33 42  1  6  0  0  0
 43 31  1  0  0  0  0
 43 33  1  0  0  0  0
 18 44  1  6  0  0  0
 20 45  1  6  0  0  0
 21 46  1  1  0  0  0
 25 47  1  6  0  0  0
 27 48  1  1  0  0  0
 28 49  1  1  0  0  0
 31 50  1  6  0  0  0
M  END


  Mrv1652305152120152D          

 50 53  0  0  1  0            999 V2000
    2.1730    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    7.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    5.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    5.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    9.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0605    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6080    8.2674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.6480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6480    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230    8.9349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1730    7.5059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3926    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    6.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8230    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.7914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    3.2191    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    9.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    8.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    7.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    8.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    9.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    8.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 18  1  1  1  0  0  0
 18  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  1  0  0  0
 21  4  1  6  0  0  0
 22 10  1  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  2  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  1  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 32  1  0  0  0  0
 34 24  1  0  0  0  0
 35 22  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
 38  7  1  0  0  0  0
 25 38  1  6  0  0  0
 39  8  1  0  0  0  0
 28 39  1  6  0  0  0
 40 21  1  0  0  0  0
 40 29  1  0  0  0  0
 27 41  1  6  0  0  0
 41 30  1  0  0  0  0
 42 26  1  0  0  0  0
 33 42  1  6  0  0  0
 43 31  1  0  0  0  0
 43 33  1  0  0  0  0
 18 44  1  6  0  0  0
 20 45  1  6  0  0  0
 21 46  1  1  0  0  0
 25 47  1  6  0  0  0
 27 48  1  1  0  0  0
 28 49  1  1  0  0  0
 31 50  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028549

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC[C@]([H])(OC)C1=C(Br)C=CC(O)=C1)[C@]1([H])O[C@]2(C[C@@]([H])(OC)[C@]1([H])C)OC(CC(=O)O[C@]1([H])CC(=O)O[C@]1([H])C)=C(C)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H47BrO9/c1-18(9-12-25(38-7)23-13-22(35)10-11-24(23)34)31-20(3)28(39-8)17-33(43-31)32(5,6)16-19(2)26(42-33)14-30(37)41-27-15-29(36)40-21(27)4/h10-11,13,18,20-21,25,27-28,31,35H,9,12,14-17H2,1-8H3/t18-,20-,21+,25-,27+,28+,31-,33-/m0/s1

> <INCHI_KEY>
OOIYWHWKLPEPEA-RAVVNMGDSA-N

> <FORMULA>
C33H47BrO9

> <MOLECULAR_WEIGHT>
667.634

> <EXACT_MASS>
666.240346

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8480676395684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-methyl-5-oxooxolan-3-yl 2-[(6R,8S,9S,10R)-8-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-10-methoxy-3,5,5,9-tetramethyl-1,7-dioxaspiro[5.5]undec-2-en-2-yl]acetate

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.528503857999999

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.918099660684002

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7011263790271447

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000001

> <JCHEM_REFRACTIVITY>
164.24580000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-methyl-5-oxooxolan-3-yl [(6R,8S,9S,10R)-8-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-10-methoxy-3,5,5,9-tetramethyl-1,7-dioxaspiro[5.5]undec-2-en-2-yl]acetate

> <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       4.056   8.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.986  12.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.746  12.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.726  13.968   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.404   9.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.689  10.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.564  11.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.056  16.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.746  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.874   4.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   4.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.976   8.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.874   7.343   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.446  15.345   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.202  17.924   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.676  11.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.596  14.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.286  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.446  12.677   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.286  12.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.202  15.433   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.644   6.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   7.343   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.564   6.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.564   8.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.676  14.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.296  16.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.056  14.011   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.666  17.448   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.986  15.345   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.056  11.344   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.136  11.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.366  12.677   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0       0.976   6.009   0.000  0.00  0.00          Br+0
HETATM   35  O   UNK     0      -5.184   6.009   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.912  18.354   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.756  14.011   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.286  15.345   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.666  15.908   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.756  16.678   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.136  14.011   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.596  11.344   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       2.516   8.676   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.516  14.011   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.680  15.192   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.206   7.343   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.597  18.051   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.826  15.345   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.516  11.344   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   32                                                            
CONECT    6   32                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   12   18                                                       
CONECT   10   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12    9   25                                                       
CONECT   13   22   23                                                       
CONECT   14   26   30                                                       
CONECT   15   27   29                                                       
CONECT   16   19   32                                                       
CONECT   17   28   33                                                       
CONECT   18    1    9   31   44                                             
CONECT   19    2   16   26                                                  
CONECT   20    3   28   31   45                                             
CONECT   21    4   27   40   46                                             
CONECT   22   10   13   35                                                  
CONECT   23   13   24   25                                                  
CONECT   24   11   23   34                                                  
CONECT   25   12   23   38   47                                             
CONECT   26   14   19   42                                                  
CONECT   27   15   21   41   48                                             
CONECT   28   17   20   39   49                                             
CONECT   29   15   36   40                                                  
CONECT   30   14   37   41                                                  
CONECT   31   18   20   43   50                                             
CONECT   32    5    6   16   33                                             
CONECT   33   17   32   42   43                                             
CONECT   34   24                                                            
CONECT   35   22                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38    7   25                                                       
CONECT   39    8   28                                                       
CONECT   40   21   29                                                       
CONECT   41   27   30                                                       
CONECT   42   26   33                                                       
CONECT   43   31   33                                                       
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   31                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

Synonyms

Not Available

Molecular Formula

C₃₃H₄₇BrO₉

Average Mass

667.634

Monoisotopic Mass

666.240346

IUPAC Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl 2-[(6R,8S,9S,10R)-8-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-10-methoxy-3,5,5,9-tetramethyl-1,7-dioxaspiro[5.5]undec-2-en-2-yl]acetate

Traditional Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl [(6R,8S,9S,10R)-8-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-10-methoxy-3,5,5,9-tetramethyl-1,7-dioxaspiro[5.5]undec-2-en-2-yl]acetate

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC[C@]([H])(OC)C1=C(Br)C=CC(O)=C1)[C@]1([H])O[C@]2(C[C@@]([H])(OC)[C@]1([H])C)OC(CC(=O)O[C@]1([H])CC(=O)O[C@]1([H])C)=C(C)CC2(C)C

InChI Identifier

InChI=1S/C33H47BrO9/c1-18(9-12-25(38-7)23-13-22(35)10-11-24(23)34)31-20(3)28(39-8)17-33(43-31)32(5,6)16-19(2)26(42-33)14-30(37)41-27-15-29(36)40-21(27)4/h10-11,13,18,20-21,25,27-28,31,35H,9,12,14-17H2,1-8H3/t18-,20-,21+,25-,27+,28+,31-,33-/m0/s1

InChI Key

OOIYWHWKLPEPEA-RAVVNMGDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
4-bromophenol
4-halophenol
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Halobenzene
Bromobenzene
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Aryl halide
Aryl bromide
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	5.37	ALOGPS
logP	6.53	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.25 m³·mol⁻¹	ChemAxon
Polarizability	67.85 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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	Cyanobacteria	1	Human feces	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684846

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 Oscillatoxin H (MMDBc0028549)

MOL for #<Metabolite:0x00007f46ec58c228>

3D MOL for #<Metabolite:0x00007f46ec58c228>

3D SDF for #<Metabolite:0x00007f46ec58c228>

3D-SDF for #<Metabolite:0x00007f46ec58c228>

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3D Structure for #<Metabolite:0x00007f46ec58c228>