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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:47:29 UTC

Update Date

2021-09-26 23:06:32 UTC

HMDB ID

HMDB0253373

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Idarubicinone

Description

Idarubicinone belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review a small amount of articles have been published on Idarubicinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Idarubicinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Idarubicinone 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

  Mrv1652309112113472D          

 27 30  0  0  0  0            999 V2000
    5.4676   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -0.9185    0.0000 O   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
    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
    2.8579    0.8250    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
    3.5724   -1.2375    0.0000 O   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
    2.1434   -1.2375    0.0000 O   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
    1.4289    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
    2.1434    2.0625    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 25  1  0  0  0  0
  6 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

HMDB0253373
     RDKit          3D
Idarubicinone
 43 46  0  0  0  0  0  0  0  0999 V2000
   -5.8659   -1.1479    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -0.2284   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    0.6492   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.3476    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -1.4257    1.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.6745   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.2165   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.9742   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.1252   -1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.5231   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.6902    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.4474    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    2.6257    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.9385    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.7349    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.6563    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.8684    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.1255    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2248    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.3469    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.8213    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.0443   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -1.1359   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.5854   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -0.8227   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3117   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -2.4013   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -1.5744   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -2.0286    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -0.6257    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.2693    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.7773   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.2869   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -2.7906   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.2016    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3092   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    3.5634    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.6250    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    1.4997    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    1.7520    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    0.3912    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -1.7337   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -2.5090   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17  4  1  0
 25 20  1  0
 14  7  1  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END

  Mrv1652309112113472D          

 27 30  0  0  0  0            999 V2000
    5.4676   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -0.9185    0.0000 O   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
    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
    2.8579    0.8250    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
    3.5724   -1.2375    0.0000 O   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
    2.1434   -1.2375    0.0000 O   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
    1.4289    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
    2.1434    2.0625    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 25  1  0  0  0  0
  6 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253373

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(O)CC(O)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O7/c1-8(21)20(27)6-11-13(12(22)7-20)19(26)15-14(18(11)25)16(23)9-4-2-3-5-10(9)17(15)24/h2-5,12,22,25-27H,6-7H2,1H3

> <INCHI_KEY>
ZUFQFGSMHXKORU-UHFFFAOYSA-N

> <FORMULA>
C20H16O7

> <MOLECULAR_WEIGHT>
368.341

> <EXACT_MASS>
368.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.71199540029863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-acetyl-6,7,9,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.409262017333333

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.352269128352608

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.347354822071683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.303126255614406

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
95.4119

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-acetyl-6,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253373
     RDKit          3D
Idarubicinone
 43 46  0  0  0  0  0  0  0  0999 V2000
   -5.8659   -1.1479    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -0.2284   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    0.6492   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.3476    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -1.4257    1.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.6745   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.2165   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.9742   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.1252   -1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.5231   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.6902    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.4474    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    2.6257    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.9385    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.7349    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.6563    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.8684    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.1255    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2248    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.3469    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.8213    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.0443   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -1.1359   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.5854   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -0.8227   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3117   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -2.4013   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -1.5744   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -2.0286    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -0.6257    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.2693    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.7773   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.2869   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -2.7906   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.2016    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3092   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    3.5634    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.6250    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    1.4997    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    1.7520    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    0.3912    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -1.7337   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -2.5090   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17  4  1  0
 25 20  1  0
 14  7  1  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  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      10.206  -2.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.196  -1.447   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.713  -1.715   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.186   0.267   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12    4                                                       
CONECT   14   11                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22    9   24                                                  
CONECT   24   23                                                            
CONECT   25    8                                                            
CONECT   26    6                                                            
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0253373
HETATM    1  C1  UNL     1      -5.866  -1.148   0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.775  -0.228  -0.300  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.010   0.649  -1.129  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.434  -0.348   0.331  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.489  -1.426   1.214  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.442  -0.674  -0.736  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.061  -0.217  -0.441  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.067  -0.974  -0.844  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.227  -2.125  -1.505  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.349  -0.523  -0.556  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.502   0.690   0.137  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.422   1.447   0.541  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.540   2.626   1.213  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.841   0.938   0.221  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.031   1.735   0.645  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.686   2.656   1.632  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.129   0.868   1.146  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.878   1.125   0.418  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.068   2.225   1.048  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.037   0.347   0.005  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.317   0.821   0.306  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.372   0.044  -0.110  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.220  -1.136  -0.784  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.943  -1.585  -1.071  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.845  -0.823  -0.664  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.507  -1.312  -0.975  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.362  -2.401  -1.598  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.380  -1.574  -0.868  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.537  -2.029   0.627  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.659  -0.626   0.643  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.921  -1.269   2.006  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.398  -1.777  -0.845  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.806  -0.287  -1.711  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.348  -2.791  -1.869  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.206   3.202   1.557  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.355   2.309  -0.258  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.601   3.563   1.245  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.893   0.625   2.224  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.056   1.500   1.213  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.419   1.752   0.837  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.378   0.391   0.112  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.062  -1.734  -1.103  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.755  -2.509  -1.600  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5    6   17
CONECT    5   31
CONECT    6    7   32   33
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   34
CONECT   10   11   11   26
CONECT   11   12   18
CONECT   12   13   14   14
CONECT   13   35
CONECT   14   15
CONECT   15   16   17   36
CONECT   16   37
CONECT   17   38   39
CONECT   18   19   19   20
CONECT   20   21   21   25
CONECT   21   22   40
CONECT   22   23   23   41
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26
CONECT   26   27   27
END

HMDB0253373
     RDKit          3D
Idarubicinone
 43 46  0  0  0  0  0  0  0  0999 V2000
   -5.8659   -1.1479    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -0.2284   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    0.6492   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.3476    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -1.4257    1.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.6745   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.2165   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.9742   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.1252   -1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.5231   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.6902    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.4474    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    2.6257    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.9385    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.7349    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.6563    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.8684    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.1255    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2248    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.3469    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.8213    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.0443   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -1.1359   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.5854   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -0.8227   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3117   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -2.4013   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -1.5744   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -2.0286    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -0.6257    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.2693    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.7773   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.2869   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -2.7906   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.2016    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3092   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    3.5634    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.6250    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    1.4997    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    1.7520    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    0.3912    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -1.7337   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -2.5090   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17  4  1  0
 25 20  1  0
 14  7  1  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₇

Average Molecular Weight

368.341

Monoisotopic Molecular Weight

368.089602855

IUPAC Name

9-acetyl-6,7,9,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

9-acetyl-6,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC(=O)C1(O)CC(O)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O

InChI Identifier

InChI=1S/C20H16O7/c1-8(21)20(27)6-11-13(12(22)7-20)19(26)15-14(18(11)25)16(23)9-4-2-3-5-10(9)17(15)24/h2-5,12,22,25-27H,6-7H2,1H3

InChI Key

ZUFQFGSMHXKORU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Tetralin
Aryl ketone
Phenol
Alpha-hydroxy ketone
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	2.3	ALOGPS
logP	2.41	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.41 m³·mol⁻¹	ChemAxon
Polarizability	36.71 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]+	185.422	30932474
DeepCCS	[M-H]-	183.064	30932474
DeepCCS	[M-2H]-	217.299	30932474
DeepCCS	[M+Na]+	192.385	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idarubicinone	CC(=O)C1(O)CC(O)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O	4389.0	Standard polar	33892256
Idarubicinone	CC(=O)C1(O)CC(O)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O	2848.3	Standard non polar	33892256
Idarubicinone	CC(=O)C1(O)CC(O)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O	3494.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Idarubicinone,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)C1	3163.3	Semi standard non polar	33892256
Idarubicinone,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)C1	3464.7	Standard non polar	33892256
Idarubicinone,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)C1	3535.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8098000000-973a10bb478f25e7608b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicinone GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	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 - Idarubicinone 10V, Positive-QTOF	splash10-0udi-0009000000-601d48671d63b957af73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicinone 20V, Positive-QTOF	splash10-0a4i-0019000000-dd2801439eeaf1e07f93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicinone 40V, Positive-QTOF	splash10-052r-5393000000-f32f71d501ad171277e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicinone 10V, Negative-QTOF	splash10-014i-0009000000-09eb0afd323f058bb6d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicinone 20V, Negative-QTOF	splash10-014j-0019000000-343637008381f82b7b72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicinone 40V, Negative-QTOF	splash10-0a5l-2079000000-daa097554c2a2aa57aa6	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

9923649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11748945

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 Idarubicinone (HMDB0253373)

MOL for HMDB0253373 (Idarubicinone)

3D MOL for HMDB0253373 (Idarubicinone)

3D SDF for HMDB0253373 (Idarubicinone)

3D-SDF for HMDB0253373 (Idarubicinone)

PDB for HMDB0253373 (Idarubicinone)

3D PDB for HMDB0253373 (Idarubicinone)

SMILES for HMDB0253373 (Idarubicinone)

INCHI for HMDB0253373 (Idarubicinone)

Structure for HMDB0253373 (Idarubicinone)

3D Structure for HMDB0253373 (Idarubicinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra