Showing metabocard for Altromycin H (MMDBc0004167)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:16:34 UTC
Update Date2022-08-31 06:21:56 UTC
Metabolite IDMMDBc0004167
Metabolite Identification
Common NameAltromycin H
Description2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b659c1cd0>


  Mrv1533004241514552D          

 49 55  0  0  0  0            999 V2000
    1.6303   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  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
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000556b659c1cd0>

Download
3D SDF for #<Metabolite:0x0000556b659c1cd0>

  Mrv1533004241514552D          

 49 55  0  0  0  0            999 V2000
    1.6303   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  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
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004167

> <DATABASE_NAME>
MIME

> <SMILES>
CNC1(C)CC(OC(C)C1OC1CC(OC)C(O)C(C)O1)C1=CC=C2C(=O)C3=CC(O)=C4C(=O)C=C(OC4=C3C(=O)C2=C1O)C1(C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H41NO12/c1-14-29(40)22(44-7)12-25(46-14)48-34-15(2)45-23(13-35(34,4)37-6)17-8-9-18-26(31(17)42)32(43)27-19(30(18)41)10-20(38)28-21(39)11-24(47-33(27)28)36(5)16(3)49-36/h8-11,14-16,22-23,25,29,34,37-38,40,42H,12-13H2,1-7H3

> <INCHI_KEY>
CJQINBXVKXTMSP-UHFFFAOYSA-N

> <FORMULA>
C36H41NO12

> <MOLECULAR_WEIGHT>
679.719

> <EXACT_MASS>
679.262875764

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.56756097998995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.0028179651147293

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.313152704554695

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.395110935672839

> <JCHEM_PKA_STRONGEST_BASIC>
9.362551320744378

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
174.87300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000556b659c1cd0>
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PDB for #<Metabolite:0x0000556b659c1cd0>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.043  -2.108   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.494  -3.546   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.465  -4.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.120  -5.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.473  -3.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.986  -3.868   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.490  -5.323   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.986  -7.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.969  -6.197   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.961  -7.361   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.465  -8.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.978  -9.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.482 -10.562   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.994 -10.853   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.498 -12.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.473 -11.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.978 -13.181   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.961 -11.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.953 -12.599   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.457  -9.980   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.059   2.534   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.076   0.788   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.051  -2.704   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.067  -4.450   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.722  -5.199   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.588  -4.207   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.039  -5.645   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.283  -7.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12                                                       
CONECT   22    6   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38   28   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   25   43                                                  
CONECT   43   42   22   44                                                  
CONECT   44   43                                                            
CONECT   45   36   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   45   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

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3D PDB for #<Metabolite:0x0000556b659c1cd0>
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SMILES for #<Metabolite:0x0000556b659c1cd0>
CNC1(C)CC(OC(C)C1OC1CC(OC)C(O)C(C)O1)C1=CC=C2C(=O)C3=CC(O)=C4C(=O)C=C(OC4=C3C(=O)C2=C1O)C1(C)OC1C
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INCHI for #<Metabolite:0x0000556b659c1cd0>
InChI=1S/C36H41NO12/c1-14-29(40)22(44-7)12-25(46-14)48-34-15(2)45-23(13-35(34,4)37-6)17-8-9-18-26(31(17)42)32(43)27-19(30(18)41)10-20(38)28-21(39)11-24(47-33(27)28)36(5)16(3)49-36/h8-11,14-16,22-23,25,29,34,37-38,40,42H,12-13H2,1-7H3
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SynonymsNot Available
Molecular FormulaC36H41NO12
Average Mass679.719
Monoisotopic Mass679.262875764
IUPAC Name2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione
Traditional Name2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-1-oxatetraphene-4,7,12-trione
CAS Registry NumberNot Available
SMILES
CNC1(C)CC(OC(C)C1OC1CC(OC)C(O)C(C)O1)C1=CC=C2C(=O)C3=CC(O)=C4C(=O)C=C(OC4=C3C(=O)C2=C1O)C1(C)OC1C
InChI Identifier
InChI=1S/C36H41NO12/c1-14-29(40)22(44-7)12-25(46-14)48-34-15(2)45-23(13-35(34,4)37-6)17-8-9-18-26(31(17)42)32(43)27-19(30(18)41)10-20(38)28-21(39)11-24(47-33(27)28)36(5)16(3)49-36/h8-11,14-16,22-23,25,29,34,37-38,40,42H,12-13H2,1-7H3
InChI KeyCJQINBXVKXTMSP-UHFFFAOYSA-N