MiMeDB: Showing metabocard for 17-bromo-30-methyloscillatoxin D (MMDBc0025579)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:19:22 UTC

Update Date

2022-08-31 06:50:43 UTC

Metabolite ID

MMDBc0025579

Metabolite Identification

Common Name

17-bromo-30-methyloscillatoxin D

Description

17-bromo-30-methyloscillatoxin D 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 a significant number of articles have been published on 17-bromo-30-methyloscillatoxin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117192D          

 49 52  0  0  1  0            999 V2000
    1.4586    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3461    1.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0316    5.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6961    4.7289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7041    5.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9336    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.5855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6961    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6664    4.0145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    5.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    6.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    4.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    4.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 17  1  1  6  0  0  0
 17  8  1  0  0  0  0
 18  2  1  6  0  0  0
 18 12  1  0  0  0  0
 19  3  1  6  0  0  0
 19 16  1  0  0  0  0
 20  4  1  6  0  0  0
 21  9  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  6  0  0  0
 29 18  1  0  0  0  0
 27 30  1  6  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32 13  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 23  1  0  0  0  0
 34 21  1  0  0  0  0
 35 26  2  0  0  0  0
 36 28  2  0  0  0  0
 37 30  2  0  0  0  0
 38  7  1  0  0  0  0
 24 38  1  1  0  0  0
 39 20  1  0  0  0  0
 39 26  1  0  0  0  0
 25 40  1  6  0  0  0
 40 30  1  0  0  0  0
 41 29  1  0  0  0  0
 32 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
 24 46  1  1  0  0  0
 25 47  1  1  0  0  0
 27 48  1  1  0  0  0
 29 49  1  6  0  0  0
M  END


  Mrv1652305152117192D          

 49 52  0  0  1  0            999 V2000
    1.4586    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3461    1.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0316    5.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6961    4.7289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7041    5.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9336    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.5855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6961    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6664    4.0145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    5.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    6.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    4.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    4.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 17  1  1  6  0  0  0
 17  8  1  0  0  0  0
 18  2  1  6  0  0  0
 18 12  1  0  0  0  0
 19  3  1  6  0  0  0
 19 16  1  0  0  0  0
 20  4  1  6  0  0  0
 21  9  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  6  0  0  0
 29 18  1  0  0  0  0
 27 30  1  6  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32 13  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 23  1  0  0  0  0
 34 21  1  0  0  0  0
 35 26  2  0  0  0  0
 36 28  2  0  0  0  0
 37 30  2  0  0  0  0
 38  7  1  0  0  0  0
 24 38  1  1  0  0  0
 39 20  1  0  0  0  0
 39 26  1  0  0  0  0
 25 40  1  6  0  0  0
 40 30  1  0  0  0  0
 41 29  1  0  0  0  0
 32 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
 24 46  1  1  0  0  0
 25 47  1  1  0  0  0
 27 48  1  1  0  0  0
 29 49  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025579

> <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[C@]1([H])C)[C@]([H])(C(=O)O[C@]1([H])CC(=O)O[C@]1([H])C)C(=O)[C@]([H])(C)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H43BrO8/c1-17(8-11-24(38-7)22-14-21(34)9-10-23(22)33)29-18(2)12-13-32(41-29)27(28(36)19(3)16-31(32,5)6)30(37)40-25-15-26(35)39-20(25)4/h9-10,12-14,17-20,24-25,27,29,34H,8,11,15-16H2,1-7H3/t17-,18-,19+,20+,24-,25+,27-,29+,32-/m0/s1

> <INCHI_KEY>
UVDRDDDMNZUIPA-MWUWZEHCSA-N

> <FORMULA>
C32H43BrO8

> <MOLECULAR_WEIGHT>
635.592

> <EXACT_MASS>
634.214131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.882781566555686

> <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 (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.814926270333332

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.689392912309923

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.917363692568427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.890935628573397

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
157.34080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-methyl-5-oxooxolan-3-yl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

> <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       2.723   7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.413   3.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.653   3.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.165  10.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.070   0.642   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.356   1.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.207   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.413   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.207  11.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.977  10.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.357   7.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.723   2.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.263   2.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.897  10.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.501   8.988   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.343   2.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.953   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.953   3.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.113   3.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.659  10.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  11.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   8.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.207   8.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.897   7.494   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.033   8.827   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.181  10.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.803   4.826   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.343   4.826   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.723   4.826   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.033   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.803   2.159   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.033   3.493   0.000  0.00  0.00           C+0
HETATM   33 Br   UNK     0      -4.977   7.494   0.000  0.00  0.00          Br+0
HETATM   34  O   UNK     0      -1.897  12.828   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.774  11.121   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.113   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.493   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.515  11.265   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.803   7.494   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.263   4.826   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       1.183   7.494   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.183   4.826   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.883   4.826   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.628   9.037   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.127   8.827   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.194   7.536   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.573   6.160   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.493   3.493   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   38                                                            
CONECT    8   11   17                                                       
CONECT    9   10   21                                                       
CONECT   10    9   23                                                       
CONECT   11    8   24                                                       
CONECT   12   13   18                                                       
CONECT   13   12   32                                                       
CONECT   14   21   22                                                       
CONECT   15   25   26                                                       
CONECT   16   19   31                                                       
CONECT   17    1    8   29   42                                             
CONECT   18    2   12   29   43                                             
CONECT   19    3   16   28   44                                             
CONECT   20    4   25   39   45                                             
CONECT   21    9   14   34                                                  
CONECT   22   14   23   24                                                  
CONECT   23   10   22   33                                                  
CONECT   24   11   22   38   46                                             
CONECT   25   15   20   40   47                                             
CONECT   26   15   35   39                                                  
CONECT   27   28   30   32   48                                             
CONECT   28   19   27   36                                                  
CONECT   29   17   18   41   49                                             
CONECT   30   27   37   40                                                  
CONECT   31    5    6   16   32                                             
CONECT   32   13   27   31   41                                             
CONECT   33   23                                                            
CONECT   34   21                                                            
CONECT   35   26                                                            
CONECT   36   28                                                            
CONECT   37   30                                                            
CONECT   38    7   24                                                       
CONECT   39   20   26                                                       
CONECT   40   25   30                                                       
CONECT   41   29   32                                                       
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₄₃BrO₈

Average Mass

635.592

Monoisotopic Mass

634.214131

IUPAC Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

Traditional Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

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[C@]1([H])C)[C@]([H])(C(=O)O[C@]1([H])CC(=O)O[C@]1([H])C)C(=O)[C@]([H])(C)CC2(C)C

InChI Identifier

InChI=1S/C32H43BrO8/c1-17(8-11-24(38-7)22-14-21(34)9-10-23(22)33)29-18(2)12-13-32(41-29)27(28(36)19(3)16-31(32,5)6)30(37)40-25-15-26(35)39-20(25)4/h9-10,12-14,17-20,24-25,27,29,34H,8,11,15-16H2,1-7H3/t17-,18-,19+,20+,24-,25+,27-,29+,32-/m0/s1

InChI Key

UVDRDDDMNZUIPA-MWUWZEHCSA-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
Phenol
Halobenzene
Bromobenzene
1,3-dicarbonyl compound
Pyran
Gamma butyrolactone
Dicarboxylic acid or derivatives
Aryl halide
Aryl bromide
Tetrahydrofuran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
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	0.00086 g/L	ALOGPS
logP	5.59	ALOGPS
logP	6.81	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.34 m³·mol⁻¹	ChemAxon
Polarizability	63.88 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_2) - 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

73930331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682204

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 17-bromo-30-methyloscillatoxin D (MMDBc0025579)

MOL for #<Metabolite:0x00007f47071b3f78>

3D MOL for #<Metabolite:0x00007f47071b3f78>

3D SDF for #<Metabolite:0x00007f47071b3f78>

3D-SDF for #<Metabolite:0x00007f47071b3f78>

PDB for #<Metabolite:0x00007f47071b3f78>

3D PDB for #<Metabolite:0x00007f47071b3f78>

SMILES for #<Metabolite:0x00007f47071b3f78>

INCHI for #<Metabolite:0x00007f47071b3f78>

Structure for #<Metabolite:0x00007f47071b3f78>

3D Structure for #<Metabolite:0x00007f47071b3f78>