Showing metabocard for Altromycin I (MMDBc0003051)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:11:45 UTC
Update Date2022-08-31 06:20:26 UTC
Metabolite IDMMDBc0003051
Metabolite Identification
Common NameAltromycin I
Description10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-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:0x00007fdb251f7900>


  Mrv1533004241510572D          

 50 56  0  0  0  0            999 V2000
   -1.3841   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -3.7873    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
    2.1265   -3.3196    0.0000 C   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
    1.0463   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 O   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 C   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
    3.5410   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -4.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -4.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -4.8086    0.0000 C   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
    0.2362   -4.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -3.3196    0.0000 O   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
  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb251f7900>

Download
3D SDF for #<Metabolite:0x00007fdb251f7900>

  Mrv1533004241510572D          

 50 56  0  0  0  0            999 V2000
   -1.3841   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -3.7873    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
    2.1265   -3.3196    0.0000 C   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
    1.0463   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 O   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 C   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
    3.5410   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -4.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -4.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -4.8086    0.0000 C   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
    0.2362   -4.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -3.3196    0.0000 O   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
  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003051

> <DATABASE_NAME>
MIME

> <SMILES>
COC1CC(OC2C(C)OC(CC2(C)N(C)C)C2=CC=C3C(=O)C4=CC(O)=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)C2(C)OC2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H43NO12/c1-15-30(41)23(45-8)13-26(47-15)49-35-16(2)46-24(14-36(35,4)38(6)7)18-9-10-19-27(32(18)43)33(44)28-20(31(19)42)11-21(39)29-22(40)12-25(48-34(28)29)37(5)17(3)50-37/h9-12,15-17,23-24,26,30,35,39,41,43H,13-14H2,1-8H3

> <INCHI_KEY>
WVVDREBPCDZKDW-UHFFFAOYSA-N

> <FORMULA>
C37H43NO12

> <MOLECULAR_WEIGHT>
693.746

> <EXACT_MASS>
693.278525829

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05647866959833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.1441562646203973

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.187805790711225

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.393226914700363

> <JCHEM_PKA_STRONGEST_BASIC>
8.075398373437144

> <JCHEM_POLAR_SURFACE_AREA>
173.82

> <JCHEM_REFRACTIVITY>
180.1677

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb251f7900>
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PDB for #<Metabolite:0x00007fdb251f7900>
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      -2.584  -3.577   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.071  -3.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.567  -5.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.945  -5.614   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.449  -7.070   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.961  -7.361   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.969  -6.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.465  -4.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.953  -4.450   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.473  -3.577   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.986  -3.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.490  -5.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.610  -7.536   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.244  -8.009   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.807  -8.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.442  -8.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.059   2.534   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.076   0.788   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.051  -2.704   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.067  -4.450   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.722  -5.199   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.588  -4.207   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.039  -5.645   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.283  -7.166   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.441  -8.234   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.071  -7.943   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.080  -9.107   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.576  -6.488   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.088  -6.197   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34   24   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   21   39                                                  
CONECT   39   38   18   40                                                  
CONECT   40   39                                                            
CONECT   41   32   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   41   45                                                  
CONECT   45   44                                                            
CONECT   46    5   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

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3D PDB for #<Metabolite:0x00007fdb251f7900>
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SMILES for #<Metabolite:0x00007fdb251f7900>
COC1CC(OC2C(C)OC(CC2(C)N(C)C)C2=CC=C3C(=O)C4=CC(O)=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)C2(C)OC2C)OC(C)C1O
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INCHI for #<Metabolite:0x00007fdb251f7900>
InChI=1S/C37H43NO12/c1-15-30(41)23(45-8)13-26(47-15)49-35-16(2)46-24(14-36(35,4)38(6)7)18-9-10-19-27(32(18)43)33(44)28-20(31(19)42)11-21(39)29-22(40)12-25(48-34(28)29)37(5)17(3)50-37/h9-12,15-17,23-24,26,30,35,39,41,43H,13-14H2,1-8H3
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SynonymsNot Available
Molecular FormulaC37H43NO12
Average Mass693.746
Monoisotopic Mass693.278525829
IUPAC Name10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione
Traditional Name10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-1-oxatetraphene-4,7,12-trione
CAS Registry NumberNot Available
SMILES
COC1CC(OC2C(C)OC(CC2(C)N(C)C)C2=CC=C3C(=O)C4=CC(O)=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)C2(C)OC2C)OC(C)C1O
InChI Identifier
InChI=1S/C37H43NO12/c1-15-30(41)23(45-8)13-26(47-15)49-35-16(2)46-24(14-36(35,4)38(6)7)18-9-10-19-27(32(18)43)33(44)28-20(31(19)42)11-21(39)29-22(40)12-25(48-34(28)29)37(5)17(3)50-37/h9-12,15-17,23-24,26,30,35,39,41,43H,13-14H2,1-8H3
InChI KeyWVVDREBPCDZKDW-UHFFFAOYSA-N