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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:49:39 UTC

Update Date

2021-09-26 23:16:46 UTC

HMDB ID

HMDB0259305

Secondary Accession Numbers

None

Metabolite Identification

Common Name

True blue

Description

True blue belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review a significant number of articles have been published on True blue. This compound has been identified in human blood as reported by (PMID: 31557052 ). True blue is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically True blue 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

  Mrv1652309112123492D          

 26 29  0  0  0  0            999 V2000
   -5.3894    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -0.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0259305
     RDKit          3D
True blue
 42 45  0  0  0  0  0  0  0  0999 V2000
   -8.6634   -0.8637    0.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564   -0.2036    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440    0.9559   -0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129   -0.6515    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317   -1.7689    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -2.1261    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.3831    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.5042    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.5425    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.3875    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    0.6213   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.7746   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.0848    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.3816   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -0.0589    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.6180   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    0.1334    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234    0.7952   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -1.0346    0.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.7567   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    2.1944   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.5132   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.7108   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.2861   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -0.2506    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    0.0730   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.7198    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4465    0.9268   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3792    1.8363   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -2.3747    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -2.9994    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.1130    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.3224   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.9651    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -0.9450    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5943    0.5020   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -1.8528    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -1.0778    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    2.2705   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    3.0896   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    1.1811   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    0.9647   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9 24  2  0
 24 25  1  0
 25 26  2  0
 26  4  1  0
 25  7  1  0
 23 12  1  0
 22 14  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
M  END

  Mrv1652309112123492D          

 26 29  0  0  0  0            999 V2000
   -5.3894    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -0.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259305

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC2=C(OC(C=CC3=CC4=C(O3)C=CC(=C4)C(N)=N)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10H,(H3,21,22)(H3,23,24)

> <INCHI_KEY>
MBFLUZMECMTQLU-UHFFFAOYSA-N

> <FORMULA>
C20H16N4O2

> <MOLECULAR_WEIGHT>
344.374

> <EXACT_MASS>
344.127325771

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98295502022236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.312272848666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.408414549135381

> <JCHEM_POLAR_SURFACE_AREA>
126.02

> <JCHEM_REFRACTIVITY>
122.295

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259305
     RDKit          3D
True blue
 42 45  0  0  0  0  0  0  0  0999 V2000
   -8.6634   -0.8637    0.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564   -0.2036    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440    0.9559   -0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129   -0.6515    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317   -1.7689    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -2.1261    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.3831    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.5042    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.5425    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.3875    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    0.6213   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.7746   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.0848    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.3816   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -0.0589    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.6180   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    0.1334    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234    0.7952   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -1.0346    0.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.7567   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    2.1944   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.5132   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.7108   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.2861   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -0.2506    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    0.0730   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.7198    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4465    0.9268   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3792    1.8363   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -2.3747    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -2.9994    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.1130    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.3224   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.9651    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -0.9450    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5943    0.5020   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -1.8528    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -1.0778    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    2.2705   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    3.0896   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    1.1811   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    0.9647   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9 24  2  0
 24 25  1  0
 25 26  2  0
 26  4  1  0
 25  7  1  0
 23 12  1  0
 22 14  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.060   0.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.727   1.571   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.393   0.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.393  -0.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.727  -1.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.060  -0.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.394  -1.509   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -12.728  -0.739   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0     -11.394  -3.049   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.928  -1.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.928   1.277   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.268  -0.057   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.531  -2.073   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       5.198  -4.383   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    3                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   17                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0259305
HETATM    1  N1  UNL     1      -8.663  -0.864   0.544  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.656  -0.204   0.115  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.844   0.956  -0.658  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.313  -0.652   0.427  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.032  -1.769   1.173  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.717  -2.126   1.424  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.651  -1.383   0.940  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.352  -1.504   1.034  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.743  -0.543   0.401  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.302  -0.388   0.312  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.225   0.621  -0.354  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.687   0.775  -0.441  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.593  -0.085   0.140  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.874   0.382  -0.157  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.144  -0.059   0.149  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.259   0.618  -0.290  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.586   0.133   0.046  1.00  0.00           C  
HETATM   18  N3  UNL     1       8.623   0.795  -0.384  1.00  0.00           N  
HETATM   19  N4  UNL     1       7.714  -1.035   0.824  1.00  0.00           N  
HETATM   20  C15 UNL     1       6.052   1.757  -1.050  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.780   2.194  -1.354  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.658   1.513  -0.912  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.358   1.711  -1.057  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.688   0.286  -0.160  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.921  -0.251   0.184  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.226   0.073  -0.044  1.00  0.00           C  
HETATM   27  H1  UNL     1      -8.668  -1.720   1.113  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.447   0.927  -1.495  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.379   1.836  -0.389  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.820  -2.375   1.568  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.481  -2.999   2.007  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.348  -1.113   0.801  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.446   1.322  -0.827  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.417  -0.965   0.724  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.280  -0.945   0.740  1.00  0.00           H  
HETATM   36  H10 UNL     1       9.594   0.502  -0.179  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.118  -1.853   0.616  1.00  0.00           H  
HETATM   38  H12 UNL     1       8.395  -1.078   1.596  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.953   2.270  -1.382  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.679   3.090  -1.950  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.548   1.181  -0.754  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.441   0.965  -0.640  1.00  0.00           H  
CONECT    1    2    2   27
CONECT    2    3    4
CONECT    3   28   29
CONECT    4    5    5   26
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   25
CONECT    8    9
CONECT    9   10   24   24
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   13   23
CONECT   13   14   34
CONECT   14   15   15   22
CONECT   15   16   35
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   18   36
CONECT   19   37   38
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   22   23
CONECT   24   25   41
CONECT   25   26   26
CONECT   26   42
END

HMDB0259305
     RDKit          3D
True blue
 42 45  0  0  0  0  0  0  0  0999 V2000
   -8.6634   -0.8637    0.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564   -0.2036    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440    0.9559   -0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129   -0.6515    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317   -1.7689    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -2.1261    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.3831    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.5042    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.5425    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.3875    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    0.6213   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.7746   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.0848    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.3816   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -0.0589    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.6180   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    0.1334    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234    0.7952   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -1.0346    0.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.7567   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    2.1944   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.5132   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.7108   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.2861   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -0.2506    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    0.0730   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.7198    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4465    0.9268   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3792    1.8363   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -2.3747    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -2.9994    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.1130    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.3224   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.9651    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -0.9450    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5943    0.5020   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -1.8528    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -1.0778    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    2.2705   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    3.0896   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    1.1811   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    0.9647   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9 24  2  0
 24 25  1  0
 25 26  2  0
 26  4  1  0
 25  7  1  0
 23 12  1  0
 22 14  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆N₄O₂

Average Molecular Weight

344.374

Monoisotopic Molecular Weight

344.127325771

IUPAC Name

2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide

Traditional Name

2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide

CAS Registry Number

Not Available

SMILES

NC(=N)C1=CC2=C(OC(C=CC3=CC4=C(O3)C=CC(=C4)C(N)=N)=C2)C=C1

InChI Identifier

InChI=1S/C20H16N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10H,(H3,21,22)(H3,23,24)

InChI Key

MBFLUZMECMTQLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Carboximidamide
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.61	ALOGPS
logP	2.31	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	11.41	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.3 m³·mol⁻¹	ChemAxon
Polarizability	38.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.821	30932474
DeepCCS	[M-H]-	187.464	30932474
DeepCCS	[M-2H]-	221.094	30932474
DeepCCS	[M+Na]+	196.305	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
True blue	NC(=N)C1=CC2=C(OC(C=CC3=CC4=C(O3)C=CC(=C4)C(N)=N)=C2)C=C1	5578.8	Standard polar	33892256
True blue	NC(=N)C1=CC2=C(OC(C=CC3=CC4=C(O3)C=CC(=C4)C(N)=N)=C2)C=C1	3641.9	Standard non polar	33892256
True blue	NC(=N)C1=CC2=C(OC(C=CC3=CC4=C(O3)C=CC(=C4)C(N)=N)=C2)C=C1	4108.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
True blue,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	4173.2	Semi standard non polar	33892256
True blue,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	3723.9	Standard non polar	33892256
True blue,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	5932.6	Standard polar	33892256
True blue,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	4109.5	Semi standard non polar	33892256
True blue,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	3637.6	Standard non polar	33892256
True blue,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	6035.0	Standard polar	33892256
True blue,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4229.8	Semi standard non polar	33892256
True blue,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	3909.6	Standard non polar	33892256
True blue,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	5447.2	Standard polar	33892256
True blue,2TMS,isomer #2	C[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)[Si](C)(C)C	4240.1	Semi standard non polar	33892256
True blue,2TMS,isomer #2	C[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)[Si](C)(C)C	3800.2	Standard non polar	33892256
True blue,2TMS,isomer #2	C[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)[Si](C)(C)C	5665.0	Standard polar	33892256
True blue,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	4070.5	Semi standard non polar	33892256
True blue,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	3790.8	Standard non polar	33892256
True blue,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	5511.1	Standard polar	33892256
True blue,2TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4169.7	Semi standard non polar	33892256
True blue,2TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	3850.5	Standard non polar	33892256
True blue,2TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	5620.6	Standard polar	33892256
True blue,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(N)=N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4136.1	Semi standard non polar	33892256
True blue,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(N)=N[Si](C)(C)C)=CC=C4O3)=CC2=C1	3770.0	Standard non polar	33892256
True blue,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(N)=N[Si](C)(C)C)=CC=C4O3)=CC2=C1	5797.7	Standard polar	33892256
True blue,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4269.6	Semi standard non polar	33892256
True blue,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	3989.2	Standard non polar	33892256
True blue,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	5184.8	Standard polar	33892256
True blue,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4104.7	Semi standard non polar	33892256
True blue,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4010.2	Standard non polar	33892256
True blue,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	5065.4	Standard polar	33892256
True blue,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4128.6	Semi standard non polar	33892256
True blue,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3883.7	Standard non polar	33892256
True blue,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	5106.8	Standard polar	33892256
True blue,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4211.1	Semi standard non polar	33892256
True blue,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	3941.7	Standard non polar	33892256
True blue,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	5428.8	Standard polar	33892256
True blue,3TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4049.3	Semi standard non polar	33892256
True blue,3TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	3967.9	Standard non polar	33892256
True blue,3TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	5316.2	Standard polar	33892256
True blue,4TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)[Si](C)(C)C	4246.3	Semi standard non polar	33892256
True blue,4TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)[Si](C)(C)C	4071.4	Standard non polar	33892256
True blue,4TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)[Si](C)(C)C	4981.1	Standard polar	33892256
True blue,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4138.6	Semi standard non polar	33892256
True blue,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4073.4	Standard non polar	33892256
True blue,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4880.7	Standard polar	33892256
True blue,4TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4151.4	Semi standard non polar	33892256
True blue,4TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4076.7	Standard non polar	33892256
True blue,4TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4705.8	Standard polar	33892256
True blue,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4045.2	Semi standard non polar	33892256
True blue,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4149.6	Standard non polar	33892256
True blue,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C4O3)=CC2=C1	4795.8	Standard polar	33892256
True blue,4TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4115.6	Semi standard non polar	33892256
True blue,4TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4047.6	Standard non polar	33892256
True blue,4TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	5028.4	Standard polar	33892256
True blue,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4176.0	Semi standard non polar	33892256
True blue,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4132.8	Standard non polar	33892256
True blue,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4564.5	Standard polar	33892256
True blue,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4058.3	Semi standard non polar	33892256
True blue,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4206.7	Standard non polar	33892256
True blue,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1	4498.3	Standard polar	33892256
True blue,6TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4146.5	Semi standard non polar	33892256
True blue,6TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4247.1	Standard non polar	33892256
True blue,6TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4229.4	Standard polar	33892256
True blue,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	4421.5	Semi standard non polar	33892256
True blue,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	3888.6	Standard non polar	33892256
True blue,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	5739.7	Standard polar	33892256
True blue,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	4332.6	Semi standard non polar	33892256
True blue,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	3814.8	Standard non polar	33892256
True blue,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	5882.5	Standard polar	33892256
True blue,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4773.2	Semi standard non polar	33892256
True blue,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4271.4	Standard non polar	33892256
True blue,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	5196.1	Standard polar	33892256
True blue,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)[Si](C)(C)C(C)(C)C	4686.6	Semi standard non polar	33892256
True blue,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)[Si](C)(C)C(C)(C)C	4155.5	Standard non polar	33892256
True blue,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)[Si](C)(C)C(C)(C)C	5375.3	Standard polar	33892256
True blue,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	4563.1	Semi standard non polar	33892256
True blue,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	4193.1	Standard non polar	33892256
True blue,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1	5301.7	Standard polar	33892256
True blue,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4656.2	Semi standard non polar	33892256
True blue,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4215.0	Standard non polar	33892256
True blue,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	5432.2	Standard polar	33892256
True blue,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(N)=N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4554.0	Semi standard non polar	33892256
True blue,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(N)=N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4152.9	Standard non polar	33892256
True blue,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(N)=N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	5666.5	Standard polar	33892256
True blue,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4929.9	Semi standard non polar	33892256
True blue,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4531.4	Standard non polar	33892256
True blue,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4980.2	Standard polar	33892256
True blue,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4796.9	Semi standard non polar	33892256
True blue,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4579.0	Standard non polar	33892256
True blue,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4939.6	Standard polar	33892256
True blue,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4744.6	Semi standard non polar	33892256
True blue,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4453.5	Standard non polar	33892256
True blue,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N)=CC=C4O3)=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4989.9	Standard polar	33892256
True blue,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4807.4	Semi standard non polar	33892256
True blue,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4480.3	Standard non polar	33892256
True blue,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	5261.4	Standard polar	33892256
True blue,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4685.1	Semi standard non polar	33892256
True blue,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4553.4	Standard non polar	33892256
True blue,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	5224.9	Standard polar	33892256
True blue,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1)[Si](C)(C)C(C)(C)C	5037.1	Semi standard non polar	33892256
True blue,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1)[Si](C)(C)C(C)(C)C	4764.6	Standard non polar	33892256
True blue,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1)[Si](C)(C)C(C)(C)C	4815.9	Standard polar	33892256
True blue,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4942.9	Semi standard non polar	33892256
True blue,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4791.8	Standard non polar	33892256
True blue,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4811.5	Standard polar	33892256
True blue,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4962.9	Semi standard non polar	33892256
True blue,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4787.2	Standard non polar	33892256
True blue,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2OC(C=CC3=CC4=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4704.9	Standard polar	33892256
True blue,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4798.7	Semi standard non polar	33892256
True blue,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4920.7	Standard non polar	33892256
True blue,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4805.7	Standard polar	33892256
True blue,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4879.7	Semi standard non polar	33892256
True blue,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	4777.4	Standard non polar	33892256
True blue,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2OC(C=CC3=CC4=CC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C4O3)=CC2=C1	5035.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - True blue GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-1309000000-3d806eecf71d6ed93638	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - True blue GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

43332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

True Blue

METLIN ID

Not Available

PubChem Compound

47627

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 True blue (HMDB0259305)

MOL for HMDB0259305 (True blue)

3D MOL for HMDB0259305 (True blue)

3D SDF for HMDB0259305 (True blue)

3D-SDF for HMDB0259305 (True blue)

PDB for HMDB0259305 (True blue)

3D PDB for HMDB0259305 (True blue)

SMILES for HMDB0259305 (True blue)

INCHI for HMDB0259305 (True blue)

Structure for HMDB0259305 (True blue)

3D Structure for HMDB0259305 (True blue)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra