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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:41:26 UTC

Update Date

2021-09-26 22:58:38 UTC

HMDB ID

HMDB0248386

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anazolene

Description

Anazolene belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings. Based on a literature review very few articles have been published on Anazolene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anazolene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anazolene 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


  Mrv1652309112103412D          

 42 46  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END

HMDB0248386
     RDKit          3D
Anazolene
 61 65  0  0  0  0  0  0  0  0999 V2000
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    5.7134   -2.2890    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -2.5727    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.5763    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.8472    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.2451    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.7500   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    0.3483   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.0975    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3384    2.0313   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    2.3390   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1690   -0.7464    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  2  4  1  0
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  5  6  2  0
  6  7  1  0
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  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
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 13 14  2  0
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 21 22  1  0
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 16 24  1  0
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 31 32  1  0
 32 33  2  0
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 34 35  1  0
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 40 41  1  0
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 33 13  1  0
 23 18  1  0
 33 24  1  0
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 39 59  1  0
 40 60  1  0
 42 61  1  0
M  END


  Mrv1652309112103412D          

 42 46  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248386

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S(O)(=O)=O)=C12)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)

> <INCHI_KEY>
QFVHZQCOUORWEI-UHFFFAOYSA-N

> <FORMULA>
C26H19N3O10S3

> <MOLECULAR_WEIGHT>
629.63

> <EXACT_MASS>
629.023257346

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
61.229402607236196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.6021161533834214

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.714262219971416

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2396072343280347

> <JCHEM_PKA_STRONGEST_BASIC>
0.27397064637026525

> <JCHEM_POLAR_SURFACE_AREA>
220.08999999999997

> <JCHEM_REFRACTIVITY>
155.61199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248386
     RDKit          3D
Anazolene
 61 65  0  0  0  0  0  0  0  0999 V2000
    6.3355   -4.8696    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057   -3.5640    0.7652 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1750   -3.2122    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -3.7552    2.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -2.2890    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -2.5727    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.5763    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.8472    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.2451    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.7500   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    0.3483   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.0975    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.6622    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.3445    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -0.0718    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1806   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -0.8046   -0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -0.5633    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889   -1.5043    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2222   -1.3166    2.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424   -0.1625    3.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    0.8086    2.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    0.5804    1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.1413   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.0961   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -0.3362   -2.6701 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3123   -1.7395   -3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.3034   -4.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.5143   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    0.4917   -3.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.9007   -3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    0.9337   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.5642   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    2.0313   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    2.3390   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    3.9644   -0.5312 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6465    3.9178   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    4.7578   -1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    4.7337    0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    1.3337   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    0.0125    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -0.9834    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199   -3.0332    2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -3.5769    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -2.7851    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.4070    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.3535    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -1.4751   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188   -2.4221    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9381   -2.1081    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8087   -0.0189    4.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    1.7358    3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    1.3629    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    1.4624   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.4669   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.1991   -4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.2551   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.8102   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    4.2602    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    1.5268   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -0.7464    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 10 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 35 40  2  0
 40 41  1  0
 41 42  2  0
 42  5  1  0
 41  9  1  0
 33 13  1  0
 23 18  1  0
 33 24  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
 39 59  1  0
 40 60  1  0
 42 61  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      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   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      -1.334  -0.770   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  S   UNK     0      -2.667  -0.000   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       5.335  -0.000   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0       1.334 -11.550   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.206 -11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.874 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   17   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    9   39                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0248386
HETATM    1  O1  UNL     1       6.335  -4.870   0.244  1.00  0.00           O  
HETATM    2  S1  UNL     1       6.906  -3.564   0.765  1.00  0.00           S  
HETATM    3  O2  UNL     1       8.175  -3.212   0.068  1.00  0.00           O  
HETATM    4  O3  UNL     1       7.185  -3.755   2.392  1.00  0.00           O  
HETATM    5  C1  UNL     1       5.713  -2.289   0.473  1.00  0.00           C  
HETATM    6  C2  UNL     1       4.379  -2.573   0.411  1.00  0.00           C  
HETATM    7  C3  UNL     1       3.473  -1.576   0.184  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.120  -1.847   0.119  1.00  0.00           O  
HETATM    9  C4  UNL     1       3.849  -0.245   0.008  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.918   0.750  -0.221  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.555   0.348  -0.267  1.00  0.00           N  
HETATM   12  N2  UNL     1       0.610   1.098   0.134  1.00  0.00           N  
HETATM   13  C6  UNL     1      -0.746   0.662   0.073  1.00  0.00           C  
HETATM   14  C7  UNL     1      -1.386   0.345   1.242  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.684  -0.072   1.144  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.370  -0.181  -0.104  1.00  0.00           C  
HETATM   17  N3  UNL     1      -4.615  -0.805  -0.042  1.00  0.00           N  
HETATM   18  C10 UNL     1      -5.431  -0.563   1.101  1.00  0.00           C  
HETATM   19  C11 UNL     1      -6.389  -1.504   1.511  1.00  0.00           C  
HETATM   20  C12 UNL     1      -7.222  -1.317   2.567  1.00  0.00           C  
HETATM   21  C13 UNL     1      -7.142  -0.163   3.279  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.233   0.809   2.943  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.403   0.580   1.863  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.725   0.141  -1.247  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.359   0.096  -2.470  1.00  0.00           C  
HETATM   26  S2  UNL     1      -5.002  -0.336  -2.670  1.00  0.00           S  
HETATM   27  O5  UNL     1      -5.312  -1.740  -3.012  1.00  0.00           O  
HETATM   28  O6  UNL     1      -5.358   0.303  -4.081  1.00  0.00           O  
HETATM   29  O7  UNL     1      -6.129   0.514  -1.783  1.00  0.00           O  
HETATM   30  C18 UNL     1      -2.574   0.492  -3.575  1.00  0.00           C  
HETATM   31  C19 UNL     1      -1.269   0.901  -3.472  1.00  0.00           C  
HETATM   32  C20 UNL     1      -0.685   0.934  -2.234  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.399   0.564  -1.146  1.00  0.00           C  
HETATM   34  C22 UNL     1       3.338   2.031  -0.386  1.00  0.00           C  
HETATM   35  C23 UNL     1       4.673   2.339  -0.328  1.00  0.00           C  
HETATM   36  S3  UNL     1       5.284   3.964  -0.531  1.00  0.00           S  
HETATM   37  O8  UNL     1       6.647   3.918  -1.145  1.00  0.00           O  
HETATM   38  O9  UNL     1       4.352   4.758  -1.431  1.00  0.00           O  
HETATM   39  O10 UNL     1       5.359   4.734   0.957  1.00  0.00           O  
HETATM   40  C24 UNL     1       5.584   1.334  -0.099  1.00  0.00           C  
HETATM   41  C25 UNL     1       5.192   0.013   0.074  1.00  0.00           C  
HETATM   42  C26 UNL     1       6.115  -0.983   0.302  1.00  0.00           C  
HETATM   43  H1  UNL     1       7.820  -3.033   2.682  1.00  0.00           H  
HETATM   44  H2  UNL     1       4.013  -3.577   0.537  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.804  -2.785   0.239  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.921   0.407   2.216  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.211  -0.354   2.042  1.00  0.00           H  
HETATM   48  H6  UNL     1      -4.941  -1.475  -0.685  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.419  -2.422   0.907  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.938  -2.108   2.812  1.00  0.00           H  
HETATM   51  H9  UNL     1      -7.809  -0.019   4.119  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.177   1.736   3.524  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.710   1.363   1.611  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.925   1.462  -1.876  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.028   0.467  -4.548  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.677   1.199  -4.321  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.335   1.255  -2.158  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.629   2.810  -0.563  1.00  0.00           H  
HETATM   59  H17 UNL     1       6.001   4.260   1.546  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.655   1.527  -0.044  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.169  -0.746   0.349  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   43
CONECT    5    6    6   42
CONECT    6    7   44
CONECT    7    8    9    9
CONECT    8   45
CONECT    9   10   41
CONECT   10   11   34   34
CONECT   11   12   12
CONECT   12   13
CONECT   13   14   14   33
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17   24
CONECT   17   18   48
CONECT   18   19   19   23
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   53
CONECT   24   25   25   33
CONECT   25   26   30
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   54
CONECT   30   31   31   55
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   34   35   58
CONECT   35   36   40   40
CONECT   36   37   37   38   38
CONECT   36   39
CONECT   39   59
CONECT   40   41   60
CONECT   41   42   42
CONECT   42   61
END

HMDB0248386
     RDKit          3D
Anazolene
 61 65  0  0  0  0  0  0  0  0999 V2000
    6.3355   -4.8696    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057   -3.5640    0.7652 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1750   -3.2122    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -3.7552    2.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -2.2890    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -2.5727    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.5763    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.8472    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.2451    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.7500   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    0.3483   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.0975    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.6622    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.3445    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -0.0718    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1806   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -0.8046   -0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -0.5633    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889   -1.5043    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2222   -1.3166    2.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424   -0.1625    3.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    0.8086    2.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    0.5804    1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.1413   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.0961   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -0.3362   -2.6701 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3123   -1.7395   -3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.3034   -4.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.5143   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    0.4917   -3.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.9007   -3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    0.9337   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.5642   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    2.0313   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    2.3390   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    3.9644   -0.5312 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6465    3.9178   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    4.7578   -1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    4.7337    0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    1.3337   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    0.0125    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -0.9834    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199   -3.0332    2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -3.5769    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -2.7851    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.4070    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.3535    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -1.4751   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188   -2.4221    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9381   -2.1081    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8087   -0.0189    4.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    1.7358    3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    1.3629    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    1.4624   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.4669   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.1991   -4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.2551   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.8102   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    4.2602    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    1.5268   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -0.7464    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 10 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 35 40  2  0
 40 41  1  0
 41 42  2  0
 42  5  1  0
 41  9  1  0
 33 13  1  0
 23 18  1  0
 33 24  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
 39 59  1  0
 40 60  1  0
 42 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonate	HMDB
4-Hydroxy-5-{2-[4-(phenylamino)-5-sulphonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulphonate	HMDB
4-Hydroxy-5-{2-[4-(phenylamino)-5-sulphonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulphonic acid	HMDB
8-(4-Anilino-5-sulfO-1-naphthylazo)-1-naphthol-3,6-disulfonic acid	HMDB

Chemical Formula

C₂₆H₁₉N₃O₁₀S₃

Average Molecular Weight

629.63

Monoisotopic Molecular Weight

629.023257346

IUPAC Name

4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid

Traditional Name

4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S(O)(=O)=O)=C12)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)

InChI Key

QFVHZQCOUORWEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,1'-azonaphthalene
Naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
1-naphthalene sulfonate
2-naphthalene sulfonate
1-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic 1,3-dipolar compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	0.12	ALOGPS
logP	-0.6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	220.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.61 m³·mol⁻¹	ChemAxon
Polarizability	61.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	258.133	30932474
DeepCCS	[M+Na]+	232.716	30932474
AllCCS	[M+H]+	230.9	32859911
AllCCS	[M+H-H2O]+	229.8	32859911
AllCCS	[M+NH4]+	231.9	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	205.2	32859911
AllCCS	[M+HCOO]-	205.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.3914 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1724.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	236.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	354.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	390.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	998.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	777.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	92.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1300.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	437.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	500.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	536.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anazolene	OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S(O)(=O)=O)=C12)S(O)(=O)=O)S(O)(=O)=O	9195.0	Standard polar	33892256
Anazolene	OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S(O)(=O)=O)=C12)S(O)(=O)=O)S(O)(=O)=O	3496.8	Standard non polar	33892256
Anazolene	OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S(O)(=O)=O)=C12)S(O)(=O)=O)S(O)(=O)=O	6378.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anazolene,1TMS,isomer #5	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12	5598.9	Semi standard non polar	33892256
Anazolene,1TMS,isomer #5	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12	5191.3	Standard non polar	33892256
Anazolene,1TMS,isomer #5	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12	8705.7	Standard polar	33892256
Anazolene,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5737.9	Semi standard non polar	33892256
Anazolene,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5345.3	Standard non polar	33892256
Anazolene,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	8160.9	Standard polar	33892256
Anazolene,2TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5389.3	Semi standard non polar	33892256
Anazolene,2TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5348.4	Standard non polar	33892256
Anazolene,2TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	8055.8	Standard polar	33892256
Anazolene,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5729.0	Semi standard non polar	33892256
Anazolene,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5345.2	Standard non polar	33892256
Anazolene,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	8165.7	Standard polar	33892256
Anazolene,2TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5742.8	Semi standard non polar	33892256
Anazolene,2TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5324.3	Standard non polar	33892256
Anazolene,2TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	8205.2	Standard polar	33892256
Anazolene,2TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5486.5	Semi standard non polar	33892256
Anazolene,2TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5235.2	Standard non polar	33892256
Anazolene,2TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	8034.6	Standard polar	33892256
Anazolene,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5646.8	Semi standard non polar	33892256
Anazolene,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5373.6	Standard non polar	33892256
Anazolene,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	8191.8	Standard polar	33892256
Anazolene,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5641.8	Semi standard non polar	33892256
Anazolene,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5368.2	Standard non polar	33892256
Anazolene,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	8192.1	Standard polar	33892256
Anazolene,2TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	5406.1	Semi standard non polar	33892256
Anazolene,2TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	5329.9	Standard non polar	33892256
Anazolene,2TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	8089.1	Standard polar	33892256
Anazolene,2TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5623.4	Semi standard non polar	33892256
Anazolene,2TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5361.4	Standard non polar	33892256
Anazolene,2TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	8153.4	Standard polar	33892256
Anazolene,2TMS,isomer #9	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5390.9	Semi standard non polar	33892256
Anazolene,2TMS,isomer #9	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5353.1	Standard non polar	33892256
Anazolene,2TMS,isomer #9	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	8055.2	Standard polar	33892256
Anazolene,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5500.0	Semi standard non polar	33892256
Anazolene,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5455.5	Standard non polar	33892256
Anazolene,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	7609.9	Standard polar	33892256
Anazolene,3TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5213.0	Semi standard non polar	33892256
Anazolene,3TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5473.5	Standard non polar	33892256
Anazolene,3TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	7515.0	Standard polar	33892256
Anazolene,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5519.5	Semi standard non polar	33892256
Anazolene,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5463.7	Standard non polar	33892256
Anazolene,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	7645.6	Standard polar	33892256
Anazolene,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5318.2	Semi standard non polar	33892256
Anazolene,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5404.6	Standard non polar	33892256
Anazolene,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	7491.5	Standard polar	33892256
Anazolene,3TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5514.0	Semi standard non polar	33892256
Anazolene,3TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5463.3	Standard non polar	33892256
Anazolene,3TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	7650.3	Standard polar	33892256
Anazolene,3TMS,isomer #5	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5309.3	Semi standard non polar	33892256
Anazolene,3TMS,isomer #5	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5404.4	Standard non polar	33892256
Anazolene,3TMS,isomer #5	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	7496.1	Standard polar	33892256
Anazolene,3TMS,isomer #6	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5323.9	Semi standard non polar	33892256
Anazolene,3TMS,isomer #6	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	5378.8	Standard non polar	33892256
Anazolene,3TMS,isomer #6	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12	7525.3	Standard polar	33892256
Anazolene,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5433.1	Semi standard non polar	33892256
Anazolene,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5483.7	Standard non polar	33892256
Anazolene,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	7663.8	Standard polar	33892256
Anazolene,3TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5225.1	Semi standard non polar	33892256
Anazolene,3TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5475.2	Standard non polar	33892256
Anazolene,3TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	7544.8	Standard polar	33892256
Anazolene,3TMS,isomer #9	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5225.4	Semi standard non polar	33892256
Anazolene,3TMS,isomer #9	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5471.5	Standard non polar	33892256
Anazolene,3TMS,isomer #9	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	7545.1	Standard polar	33892256
Anazolene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12	5846.8	Semi standard non polar	33892256
Anazolene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12	5409.3	Standard non polar	33892256
Anazolene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12	8464.9	Standard polar	33892256
Anazolene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	6120.7	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5852.3	Standard non polar	33892256
Anazolene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	7909.1	Standard polar	33892256
Anazolene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5816.5	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5845.2	Standard non polar	33892256
Anazolene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	7771.8	Standard polar	33892256
Anazolene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	6111.6	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5851.6	Standard non polar	33892256
Anazolene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12	7914.3	Standard polar	33892256
Anazolene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=C12	6133.1	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=C12	5815.4	Standard non polar	33892256
Anazolene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=C12	7947.5	Standard polar	33892256
Anazolene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5885.0	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	5667.1	Standard non polar	33892256
Anazolene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12	7800.0	Standard polar	33892256
Anazolene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	6058.9	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5927.1	Standard non polar	33892256
Anazolene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	7913.1	Standard polar	33892256
Anazolene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	6054.7	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	5924.2	Standard non polar	33892256
Anazolene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1	7913.6	Standard polar	33892256
Anazolene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	5835.7	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	5811.5	Standard non polar	33892256
Anazolene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	7799.2	Standard polar	33892256
Anazolene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	6040.3	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	5924.6	Standard non polar	33892256
Anazolene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	7879.5	Standard polar	33892256
Anazolene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5818.4	Semi standard non polar	33892256
Anazolene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	5847.6	Standard non polar	33892256
Anazolene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	7771.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_4) - 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 - Anazolene 10V, Positive-QTOF	splash10-001i-0000019000-db4aae804074509f5e75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anazolene 20V, Positive-QTOF	splash10-00ls-0002579000-147be7ba5dbec00361ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anazolene 40V, Positive-QTOF	splash10-014r-4091652000-92999e5bbcfe82f402ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anazolene 10V, Negative-QTOF	splash10-004i-0000009000-4760286e93e86a53676f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anazolene 20V, Negative-QTOF	splash10-0059-6000019000-60aa7850cfd59b4f7ef6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anazolene 40V, Negative-QTOF	splash10-00ur-8300983000-c499b5ff5f0ed4c6a74d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

21172698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19732

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 Anazolene (HMDB0248386)

MOL for HMDB0248386 (Anazolene)

3D MOL for HMDB0248386 (Anazolene)

3D SDF for HMDB0248386 (Anazolene)

3D-SDF for HMDB0248386 (Anazolene)

PDB for HMDB0248386 (Anazolene)

3D PDB for HMDB0248386 (Anazolene)

SMILES for HMDB0248386 (Anazolene)

INCHI for HMDB0248386 (Anazolene)

Structure for HMDB0248386 (Anazolene)

3D Structure for HMDB0248386 (Anazolene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra