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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:22:58 UTC

Update Date

2021-09-26 23:01:49 UTC

HMDB ID

HMDB0250379

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

Description

(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Based on a literature review very few articles have been published on (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4as,5ar,6r,12ar)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112109232D          

 28 31  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0250379
     RDKit          3D
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetr...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.3092   -2.3367   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.0719   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -0.1789   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.6590   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    0.1068   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    1.3763    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.8984    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    3.1416    0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    1.0934   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    1.5969   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.8968    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.8536   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    1.4060   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.6267   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.4604   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.4130   -1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.9307    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    2.1477    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.0860    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.3912    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -0.5043    0.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    1.5180    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.2121   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.7835   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -1.8236   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.9340   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.4575   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.4979   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -3.0768   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -2.8218   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -2.0856    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.4068   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.6528   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -0.2801   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.0283    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    3.8104    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.5893   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.1003   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    2.1774    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -0.9558    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -0.7300    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -1.8143   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -2.8474   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.9886    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.7675    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -2.3296   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.4329   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  2  1  0
  9  3  1  0
 28 12  1  0
 26 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END

  Mrv1652309112109232D          

 28 31  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250379

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO7/c1-7-9-3-2-4-11(22)13(9)16(24)14-10(7)5-8-6-12(23)15(19(21)27)18(26)20(8,28)17(14)25/h2-4,7-8,10,22,24,26,28H,5-6H2,1H3,(H2,21,27)

> <INCHI_KEY>
IMCPFFJFMGFMET-UHFFFAOYSA-N

> <FORMULA>
C20H19NO7

> <MOLECULAR_WEIGHT>
385.372

> <EXACT_MASS>
385.116151956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11361204878216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.17869842399999997

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.848537876956897

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.715275161806057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3904238401698739

> <JCHEM_POLAR_SURFACE_AREA>
158.15000000000003

> <JCHEM_REFRACTIVITY>
99.37159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250379
     RDKit          3D
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetr...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.3092   -2.3367   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.0719   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -0.1789   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.6590   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    0.1068   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    1.3763    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.8984    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    3.1416    0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    1.0934   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    1.5969   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.8968    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.8536   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    1.4060   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.6267   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.4604   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.4130   -1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.9307    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    2.1477    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.0860    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.3912    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -0.5043    0.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    1.5180    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.2121   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.7835   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -1.8236   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.9340   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.4575   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.4979   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -3.0768   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -2.8218   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -2.0856    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.4068   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.6528   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -0.2801   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.0283    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    3.8104    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.5893   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.1003   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    2.1774    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -0.9558    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -0.7300    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -1.8143   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -2.8474   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.9886    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.7675    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -2.3296   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.4329   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  2  1  0
  9  3  1  0
 28 12  1  0
 26 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10    5   12   24                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   15                                                            
CONECT   24   11                                                            
CONECT   25   10                                                            
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0250379
HETATM    1  C1  UNL     1      -2.309  -2.337  -0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.166  -1.072  -0.956  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.271  -0.179  -0.555  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.562  -0.659  -0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.643   0.107  -0.276  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.464   1.376   0.199  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.150   1.898   0.306  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.983   3.142   0.773  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.074   1.093  -0.080  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.711   1.597  -0.008  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.470   2.897   0.476  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.690   0.854  -0.390  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.668   1.406  -0.296  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.787   2.627  -0.074  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.791   0.460  -0.473  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.155   0.413  -1.839  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.016   0.931   0.244  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.099   2.148   0.864  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.034   0.086   0.243  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.292   0.391   0.894  1.00  0.00           C  
HETATM   21  N1  UNL     1       6.375  -0.504   0.895  1.00  0.00           N  
HETATM   22  O6  UNL     1       5.391   1.518   1.477  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.904  -1.212  -0.434  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.971  -1.783  -0.775  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.580  -1.824  -0.705  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.517  -0.934  -0.041  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.149  -1.457  -0.255  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.810  -0.498  -0.923  1.00  0.00           C  
HETATM   29  H1  UNL     1      -1.527  -3.077  -0.299  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.263  -2.822  -0.420  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.415  -2.086   0.961  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.436  -1.407  -2.005  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.806  -1.653  -1.014  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.669  -0.280  -0.352  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.286   2.028   0.509  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.356   3.810   0.986  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.331   3.589  -0.277  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.823   1.100  -2.056  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.081   2.177   1.883  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.662  -0.956   1.786  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.898  -0.730   0.036  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.437  -1.814  -1.804  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.519  -2.847  -0.289  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.756  -0.989   1.062  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.325  -1.767   0.696  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.237  -2.330  -0.970  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.424  -0.433  -1.992  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   28   32
CONECT    3    4    4    9
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8    9    9
CONECT    8   36
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   37
CONECT   12   13   28
CONECT   13   14   14   15
CONECT   15   16   17   26
CONECT   16   38
CONECT   17   18   19   19
CONECT   18   39
CONECT   19   20   23
CONECT   20   21   22   22
CONECT   21   40   41
CONECT   23   24   24   25
CONECT   25   26   42   43
CONECT   26   27   44
CONECT   27   28   45   46
CONECT   28   47
END

HMDB0250379
     RDKit          3D
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetr...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.3092   -2.3367   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.0719   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -0.1789   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.6590   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    0.1068   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    1.3763    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.8984    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    3.1416    0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    1.0934   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    1.5969   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.8968    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.8536   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    1.4060   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.6267   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.4604   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.4130   -1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.9307    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    2.1477    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.0860    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.3912    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -0.5043    0.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    1.5180    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.2121   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.7835   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -1.8236   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.9340   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.4575   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.4979   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -3.0768   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -2.8218   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -2.0856    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.4068   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.6528   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -0.2801   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.0283    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    3.8104    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.5893   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.1003   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    2.1774    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -0.9558    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -0.7300    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -1.8143   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -2.8474   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.9886    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.7675    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -2.3296   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.4329   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  2  1  0
  9  3  1  0
 28 12  1  0
 26 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,10,11,12a-Tetrahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidate	HMDB

Chemical Formula

C₂₀H₁₉NO₇

Average Molecular Weight

385.372

Monoisotopic Molecular Weight

385.116151956

IUPAC Name

1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC1C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O

InChI Identifier

InChI=1S/C20H19NO7/c1-7-9-3-2-4-11(22)13(9)16(24)14-10(7)5-8-6-12(23)15(19(21)27)18(26)20(8,28)17(14)25/h2-4,7-8,10,22,24,26,28H,5-6H2,1H3,(H2,21,27)

InChI Key

IMCPFFJFMGFMET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
1-naphthol
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Polyol
Enol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.11	ALOGPS
logP	0.18	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.37 m³·mol⁻¹	ChemAxon
Polarizability	38.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.533	30932474
DeepCCS	[M-H]-	185.175	30932474
DeepCCS	[M-2H]-	219.187	30932474
DeepCCS	[M+Na]+	194.542	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide	CC1C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O	5212.1	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide	CC1C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O	2966.1	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide	CC1C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O	3495.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,2TMS,isomer #3	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3407.2	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,2TMS,isomer #3	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3208.9	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,2TMS,isomer #3	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4568.0	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3369.6	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3277.0	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4278.3	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #8	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3389.4	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #8	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3253.4	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #8	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4446.3	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #9	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3349.9	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #9	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3416.4	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TMS,isomer #9	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	4174.1	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #11	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3300.9	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #11	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3354.8	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #11	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	4028.4	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #12	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3306.2	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #12	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3409.2	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #12	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4104.2	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3370.5	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3329.7	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4206.3	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3345.0	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3458.3	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3930.2	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3382.5	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3375.5	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4034.8	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #10	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3309.0	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #10	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3297.0	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #10	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4107.1	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #11	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3319.1	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #11	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3326.9	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #11	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3984.6	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #12	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3350.2	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #12	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3458.5	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #12	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3890.8	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #13	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3367.7	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #13	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3416.3	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #13	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3777.7	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #14	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3358.9	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #14	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3317.4	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #14	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4003.2	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #15	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3321.8	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #15	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3335.1	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #15	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3976.7	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #16	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3365.7	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #16	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3276.2	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #16	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4076.7	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3366.2	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3487.8	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3687.7	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #3	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3319.6	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #3	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3422.3	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #3	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4012.2	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3357.3	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3352.0	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3796.3	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3325.2	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3462.6	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3895.8	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #6	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3348.9	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #6	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3410.1	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #6	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3780.5	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #7	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3351.4	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #7	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3262.3	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #7	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4125.3	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #8	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3282.1	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #8	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3456.5	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #8	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3869.8	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #9	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3309.8	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #9	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3434.8	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,5TMS,isomer #9	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3744.7	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3353.8	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3489.6	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3700.9	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3403.1	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3409.1	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3585.0	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #3	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3387.4	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #3	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3283.8	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #3	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3902.6	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3363.7	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3319.3	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3777.2	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #5	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3328.0	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #5	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3355.6	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #5	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3757.6	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #6	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3388.2	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #6	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3325.1	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,6TMS,isomer #6	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3787.5	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,7TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3407.5	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,7TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3330.0	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,7TMS,isomer #1	CC1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3631.5	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,2TBDMS,isomer #3	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3842.4	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,2TBDMS,isomer #3	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3634.8	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,2TBDMS,isomer #3	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4599.9	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4013.4	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3869.7	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #2	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4409.8	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #8	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4025.1	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #8	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	3794.6	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #8	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4524.4	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #9	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	3972.2	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #9	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4006.0	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,3TBDMS,isomer #9	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4300.4	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #11	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4093.8	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #11	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4171.0	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #11	CC1C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4212.9	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #12	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4068.4	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #12	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4096.7	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #12	CC1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4302.8	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4195.6	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4021.4	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #4	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4425.1	Standard polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4115.0	Semi standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4196.7	Standard non polar	33892256
(4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,4TBDMS,isomer #5	CC1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4166.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-2698000000-4960364f972ecdf71d03	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 10V, Positive-QTOF	splash10-014i-0009000000-615965c642fcb0bd5a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 20V, Positive-QTOF	splash10-0gb9-0029000000-01d98aebabf2662df833	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 40V, Positive-QTOF	splash10-00di-1292000000-55d44823531bf69ac9a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 10V, Negative-QTOF	splash10-001i-0009000000-937765d7ba9599a24345	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 20V, Negative-QTOF	splash10-05uu-0029000000-e4e3852a97abecc1b921	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 40V, Negative-QTOF	splash10-0600-2592000000-9c8c5d3753147e031a48	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

77298080

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (HMDB0250379)

MOL for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

3D MOL for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

3D SDF for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

3D-SDF for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

PDB for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

3D PDB for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

SMILES for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

INCHI for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

Structure for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

3D Structure for HMDB0250379 ((4As,5aR,6R,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra