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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:53 UTC

Update Date

2021-09-26 22:58:16 UTC

HMDB ID

HMDB0248145

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alizarin complexone

Description

Alizarin complexone, also known as alizarin fluorine blue or az-C, belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Based on a literature review a significant number of articles have been published on Alizarin complexone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alizarin complexone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alizarin complexone 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


  Mrv1652309112103192D          

 28 30  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0248145
     RDKit          3D
Alizarin complexone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.4104   -1.6633   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -0.5084   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.5224   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.7714   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    0.7864    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.5716    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.7006    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685   -0.8150    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -1.8736    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.0252   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.3051   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.6318    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.3978    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.8531   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.8089   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    3.0739   -0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.5658   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    2.5957   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.1182   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    2.2708   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818    0.0925   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.3365   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -0.6599    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.9062    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.1771    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.1607    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.4095    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -2.5718    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    0.1712   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    1.2489   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    1.4736   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    0.9545    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    1.3352    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -2.7705    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -1.0526    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -0.3175   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6383    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.8012   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    2.5827   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    1.3558   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -0.4336   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.6997    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -3.1378    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 11  1  0
 26 21  1  0
 27 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 16 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END


  Mrv1652309112103192D          

 28 30  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248145

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CC(O)=O)CC1=C(O)C(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
PWIGYBONXWGOQE-UHFFFAOYSA-N

> <FORMULA>
C19H15NO8

> <MOLECULAR_WEIGHT>
385.328

> <EXACT_MASS>
385.079766447

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84701238369862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carboxymethyl)[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]amino]acetic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.17744493099781633

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3166817518085487

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6353478533193107

> <JCHEM_PKA_STRONGEST_BASIC>
4.899834794476571

> <JCHEM_POLAR_SURFACE_AREA>
152.44

> <JCHEM_REFRACTIVITY>
95.82469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alizarin complexone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248145
     RDKit          3D
Alizarin complexone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.4104   -1.6633   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -0.5084   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.5224   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.7714   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    0.7864    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.5716    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.7006    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685   -0.8150    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -1.8736    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.0252   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.3051   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.6318    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.3978    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.8531   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.8089   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    3.0739   -0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.5658   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    2.5957   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.1182   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    2.2708   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818    0.0925   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.3365   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -0.6599    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.9062    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.1771    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.1607    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.4095    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -2.5718    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    0.1712   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    1.2489   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    1.4736   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    0.9545    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    1.3352    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -2.7705    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -1.0526    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -0.3175   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6383    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.8012   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    2.5827   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    1.3558   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -0.4336   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.6997    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -3.1378    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 11  1  0
 26 21  1  0
 27 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 16 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 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     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.960   0.637   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14    4   16                                                  
CONECT   16   15                                                            
CONECT   17   13                                                            
CONECT   18   12                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0248145
HETATM    1  O1  UNL     1      -4.410  -1.663  -0.855  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.845  -0.508  -1.088  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.115  -0.522  -1.732  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.265   0.771  -0.806  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.120   0.786   0.132  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.670   0.572   1.404  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.283  -0.701   1.744  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.569  -0.815   1.865  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.576  -1.874   1.967  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.104  -0.025  -0.403  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.691   0.305  -0.151  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.258  -0.632   0.189  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.628  -0.398   0.156  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.051   0.853  -0.234  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.121   1.809  -0.574  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.554   3.074  -0.973  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.234   1.566  -0.539  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.092   2.596  -0.888  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.491   1.118  -0.344  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.825   2.271  -0.700  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.482   0.093  -0.055  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.843   0.336  -0.213  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.737  -0.660   0.010  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.336  -1.906   0.388  1.00  0.00           C  
HETATM   25  C17 UNL     1       4.997  -2.177   0.556  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.076  -1.161   0.332  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.629  -1.409   0.443  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.275  -2.572   0.807  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.777   0.171  -1.466  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.937   1.249  -1.758  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.996   1.474  -0.366  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.008   0.954   2.247  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.535   1.335   1.475  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.016  -2.770   1.768  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.217  -1.053   0.152  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.195  -0.317  -1.462  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.016  -1.638   0.502  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.868   3.801  -1.187  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.087   2.583  -0.877  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.116   1.356  -0.518  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.780  -0.434  -0.122  1.00  0.00           H  
HETATM   42  H14 UNL     1       7.065  -2.700   0.555  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.626  -3.138   0.850  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   10
CONECT    6    7   32   33
CONECT    7    8    8    9
CONECT    9   34
CONECT   10   11   35   36
CONECT   11   12   12   17
CONECT   12   13   37
CONECT   13   14   14   27
CONECT   14   15   19
CONECT   15   16   17   17
CONECT   16   38
CONECT   17   18
CONECT   18   39
CONECT   19   20   20   21
CONECT   21   22   22   26
CONECT   22   23   40
CONECT   23   24   24   41
CONECT   24   25   42
CONECT   25   26   26   43
CONECT   26   27
CONECT   27   28   28
END

HMDB0248145
     RDKit          3D
Alizarin complexone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.4104   -1.6633   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -0.5084   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.5224   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.7714   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    0.7864    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.5716    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.7006    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685   -0.8150    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -1.8736    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.0252   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.3051   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.6318    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.3978    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.8531   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.8089   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    3.0739   -0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.5658   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    2.5957   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.1182   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    2.2708   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818    0.0925   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.3365   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -0.6599    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.9062    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.1771    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.1607    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.4095    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -2.5718    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    0.1712   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    1.2489   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    1.4736   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    0.9545    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    1.3352    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -2.7705    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -1.0526    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -0.3175   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6383    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.8012   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    2.5827   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    1.3558   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -0.4336   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.6997    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -3.1378    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 11  1  0
 26 21  1  0
 27 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 16 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dihydroxy-anthrachinon-3-methylen-iminodiessigsaeure	ChEBI
3,4-Dihydroxyanthraquinon-2-ylmethyliminodi(acetic acid)	ChEBI
3-Aminomethylalizarin-N,N-diacetic acid	ChEBI
Alizarin complexon	ChEBI
Alizarin fluorine blue	ChEBI
Alizarine complexon	ChEBI
Alizarine complexone	ChEBI
Alizarine fluorine blue	ChEBI
Alizarinkomplexon	ChEBI
Az-C	ChEBI
{[(3,4-dihydroxy-2-anthraquinonyl)methyl]imino}diacetic acid dihydrate	ChEBI
3,4-Dihydroxyanthraquinon-2-ylmethyliminodi(acetate)	Generator
3-Aminomethylalizarin-N,N-diacetate	Generator
{[(3,4-dihydroxy-2-anthraquinonyl)methyl]imino}diacetate dihydrate	Generator
{[(3,4-dihydroxy-2-anthraquinonyl)methyl]imino}diacetic acid dihydric acid	Generator

Chemical Formula

C₁₉H₁₅NO₈

Average Molecular Weight

385.328

Monoisotopic Molecular Weight

385.079766447

IUPAC Name

2-[(carboxymethyl)[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]amino]acetic acid

Traditional Name

alizarin complexone

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CC(O)=O)CC1=C(O)C(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)

InChI Key

PWIGYBONXWGOQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Alpha-amino acid
Alpha-amino acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Dicarboxylic acid or derivatives
Vinylogous acid
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:53088 )
dihydroxyanthraquinone (CHEBI:53088 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.32	ALOGPS
logP	0.18	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.82 m³·mol⁻¹	ChemAxon
Polarizability	36.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.446	30932474
DeepCCS	[M-H]-	186.088	30932474
DeepCCS	[M-2H]-	219.923	30932474
DeepCCS	[M+Na]+	195.139	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alizarin complexone	OC(=O)CN(CC(O)=O)CC1=C(O)C(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1	4520.9	Standard polar	33892256
Alizarin complexone	OC(=O)CN(CC(O)=O)CC1=C(O)C(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1	2325.4	Standard non polar	33892256
Alizarin complexone	OC(=O)CN(CC(O)=O)CC1=C(O)C(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1	3624.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfu-4097000000-9482090bec4527dc4281	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin complexone GC-MS (TBDMS_4_1) - 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 - Alizarin complexone 10V, Positive-QTOF	splash10-0udr-0097000000-dd6e2072ab3366d7945c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin complexone 20V, Positive-QTOF	splash10-0udi-0090000000-6419d957edf045afc489	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin complexone 40V, Positive-QTOF	splash10-0udi-0090000000-6331baba805b2f126347	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin complexone 10V, Negative-QTOF	splash10-0f89-0059000000-b561e72ccb003bb17deb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin complexone 20V, Negative-QTOF	splash10-0uec-0094000000-2d4b5a875f0db4a5ed25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin complexone 40V, Negative-QTOF	splash10-0gw3-8290000000-bb172ffb6a22bc5703c5	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

58641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65132

PDB ID

Not Available

ChEBI ID

53088

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 Alizarin complexone (HMDB0248145)

MOL for HMDB0248145 (Alizarin complexone)

3D MOL for HMDB0248145 (Alizarin complexone)

3D SDF for HMDB0248145 (Alizarin complexone)

3D-SDF for HMDB0248145 (Alizarin complexone)

PDB for HMDB0248145 (Alizarin complexone)

3D PDB for HMDB0248145 (Alizarin complexone)

SMILES for HMDB0248145 (Alizarin complexone)

INCHI for HMDB0248145 (Alizarin complexone)

Structure for HMDB0248145 (Alizarin complexone)

3D Structure for HMDB0248145 (Alizarin complexone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra