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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:34:13 UTC

Update Date

2021-09-26 23:02:03 UTC

HMDB ID

HMDB0250538

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Crisnatol

Description

Crisnatol, also known as BWA770U, belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene. Based on a literature review a significant number of articles have been published on Crisnatol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Crisnatol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Crisnatol 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

  Mrv1652309112109342D          

 26 29  0  0  0  0            999 V2000
    1.2240    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    3.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

HMDB0250538
     RDKit          3D
Crisnatol
 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.1249   -0.0574    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.9131   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.3664    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -2.3897    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956   -0.7580   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -1.0333   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.6426   -0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    0.7251   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    0.8670   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -0.1895    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.0500    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.1458    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -2.3613    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -3.4374    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -3.3008    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -2.0627    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.9811    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.2417    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    1.3347   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    1.1923   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.2450   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    3.4700   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    4.5125   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    4.3745   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    3.1578   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.0725   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    0.2885    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    0.8383    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.6272    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -2.6962    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -3.0268   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.8379    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -1.4946   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    0.2750   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -1.5447   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.7605    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.9583   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.4456    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.1194    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -2.5532    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -4.4027    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -4.1175    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -1.9540    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    0.2906    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.2288   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    3.6603   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    5.4787   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    5.1928   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    2.9735   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 20 11  1  0
 26 21  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

  Mrv1652309112109342D          

 26 29  0  0  0  0            999 V2000
    1.2240    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    3.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250538

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20/h2-12,24-26H,13-15H2,1H3

> <INCHI_KEY>
SBRXTSOCZITGQG-UHFFFAOYSA-N

> <FORMULA>
C23H23NO2

> <MOLECULAR_WEIGHT>
345.442

> <EXACT_MASS>
345.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.766223186511276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(chrysen-6-yl)methyl]amino}-2-methylpropane-1,3-diol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.4601646299999995

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.111043712645024

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.413412989171878

> <JCHEM_PKA_STRONGEST_BASIC>
8.860218400774023

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
105.54960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(chrysen-6-ylmethyl)amino]-2-methylpropane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250538
     RDKit          3D
Crisnatol
 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.1249   -0.0574    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.9131   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.3664    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -2.3897    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956   -0.7580   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -1.0333   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.6426   -0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    0.7251   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    0.8670   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -0.1895    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.0500    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.1458    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -2.3613    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -3.4374    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -3.3008    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -2.0627    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.9811    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.2417    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    1.3347   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    1.1923   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.2450   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    3.4700   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    4.5125   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    4.3745   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    3.1578   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.0725   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    0.2885    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    0.8383    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.6272    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -2.6962    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -3.0268   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.8379    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -1.4946   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    0.2750   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -1.5447   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.7605    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.9583   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.4456    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.1194    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -2.5532    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -4.4027    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -4.1175    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -1.9540    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    0.2906    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.2288   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    3.6603   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    5.4787   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    5.1928   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    2.9735   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 20 11  1  0
 26 21  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  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       2.285   6.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.830   6.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.326   7.755   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.187   8.046   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.626   5.796   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.790   6.804   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.334   4.844   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.846   4.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5    7                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   11                                                  
CONECT   21   12   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21    9                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0250538
HETATM    1  C1  UNL     1      -4.125  -0.057   0.945  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.410  -0.913  -0.067  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.557  -2.366   0.406  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.037  -2.390   1.702  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.996  -0.758  -1.432  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.357  -1.033  -1.393  1.00  0.00           O  
HETATM    7  N1  UNL     1      -1.987  -0.643  -0.016  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.659   0.725  -0.360  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.186   0.867  -0.280  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.655  -0.189   0.065  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.019  -0.050   0.135  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.787  -1.146   0.485  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.225  -2.361   0.763  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.030  -3.437   1.110  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.391  -3.301   1.180  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.941  -2.063   0.896  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.158  -0.981   0.548  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.717   0.242   0.268  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.956   1.335  -0.081  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.586   1.192  -0.150  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.791   2.245  -0.491  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.362   3.470  -0.770  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.528   4.513  -1.111  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.165   4.374  -1.181  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.398   3.158  -0.903  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.413   2.072  -0.553  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.404   0.289   1.718  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.592   0.838   0.473  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.964  -0.627   1.442  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.595  -2.696   0.424  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.895  -3.027  -0.211  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.569  -1.838   2.326  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.501  -1.495  -2.130  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.821   0.275  -1.778  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.589  -1.545  -2.194  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.701  -0.760   1.004  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.940   0.958  -1.411  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.165   1.446   0.283  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.148  -1.119   0.270  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.184  -2.553   0.732  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.609  -4.403   1.333  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.057  -4.117   1.448  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.023  -1.954   0.952  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.811   0.291   0.341  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.498   2.229  -0.275  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.409   3.660  -0.739  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.941   5.479  -1.335  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.489   5.193  -1.449  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.468   2.974  -0.939  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    5    7
CONECT    3    4   30   31
CONECT    4   32
CONECT    5    6   33   34
CONECT    6   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   10   26
CONECT   10   11   39
CONECT   11   12   12   20
CONECT   12   13   17
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18   18
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21
CONECT   21   22   22   26
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   48
CONECT   25   26   26   49
END

HMDB0250538
     RDKit          3D
Crisnatol
 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.1249   -0.0574    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.9131   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.3664    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -2.3897    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956   -0.7580   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -1.0333   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.6426   -0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    0.7251   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    0.8670   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -0.1895    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.0500    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.1458    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -2.3613    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -3.4374    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -3.3008    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -2.0627    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.9811    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.2417    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    1.3347   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    1.1923   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.2450   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    3.4700   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    4.5125   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    4.3745   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    3.1578   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.0725   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    0.2885    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    0.8383    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.6272    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -2.6962    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -3.0268   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.8379    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -1.4946   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    0.2750   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -1.5447   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.7605    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.9583   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.4456    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -1.1194    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -2.5532    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -4.4027    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -4.1175    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -1.9540    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    0.2906    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.2288   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    3.6603   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    5.4787   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    5.1928   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    2.9735   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 20 11  1  0
 26 21  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(6-(Chrysenylmethyl)amino)-2-methyl-1,3-propanediol	HMDB
BW a 770U	HMDB
BWA770u	HMDB
BWA770u mesylate	HMDB

Chemical Formula

C₂₃H₂₃NO₂

Average Molecular Weight

345.442

Monoisotopic Molecular Weight

345.172878985

IUPAC Name

2-{[(chrysen-6-yl)methyl]amino}-2-methylpropane-1,3-diol

Traditional Name

2-[(chrysen-6-ylmethyl)amino]-2-methylpropane-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20/h2-12,24-26H,13-15H2,1H3

InChI Key

SBRXTSOCZITGQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Chrysenes

Direct Parent

Chrysenes

Alternative Parents

Substituents

Chrysene
Naphthalene
Aralkylamine
1,2-aminoalcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.7	ALOGPS
logP	3.46	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.55 m³·mol⁻¹	ChemAxon
Polarizability	39.77 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-2H]-	228.056	30932474
DeepCCS	[M+Na]+	204.345	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	190.2	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Crisnatol	CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12	4265.8	Standard polar	33892256
Crisnatol	CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12	3304.4	Standard non polar	33892256
Crisnatol	CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12	3602.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crisnatol,3TMS,isomer #1	CC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CC1=CC2=C3C=CC=CC3=CC=C2C2=CC=CC=C12)[Si](C)(C)C	3304.0	Semi standard non polar	33892256
Crisnatol,3TMS,isomer #1	CC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CC1=CC2=C3C=CC=CC3=CC=C2C2=CC=CC=C12)[Si](C)(C)C	3446.7	Standard non polar	33892256
Crisnatol,3TMS,isomer #1	CC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CC1=CC2=C3C=CC=CC3=CC=C2C2=CC=CC=C12)[Si](C)(C)C	3583.3	Standard polar	33892256
Crisnatol,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CC1=CC2=C3C=CC=CC3=CC=C2C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3989.2	Semi standard non polar	33892256
Crisnatol,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CC1=CC2=C3C=CC=CC3=CC=C2C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4003.3	Standard non polar	33892256
Crisnatol,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CC1=CC2=C3C=CC=CC3=CC=C2C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3758.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-2094000000-08f843ab29a996124ec2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crisnatol GC-MS (TBDMS_2_2) - 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 - Crisnatol 10V, Positive-QTOF	splash10-0002-0029000000-aaa811b24b000b3fe929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crisnatol 20V, Positive-QTOF	splash10-002b-0059000000-4c8bd1aa6ec7e7449c68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crisnatol 40V, Positive-QTOF	splash10-0006-0090000000-1101d9da052892792682	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crisnatol 10V, Negative-QTOF	splash10-0006-0029000000-a9ab121b9cc8a078dac2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crisnatol 20V, Negative-QTOF	splash10-001j-0091000000-126ca97c04e38798b7df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crisnatol 40V, Negative-QTOF	splash10-00ai-1090000000-ead40bfca688e6144c26	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

51449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Crisnatol

METLIN ID

Not Available

PubChem Compound

57062

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 Crisnatol (HMDB0250538)

MOL for HMDB0250538 (Crisnatol)

3D MOL for HMDB0250538 (Crisnatol)

3D SDF for HMDB0250538 (Crisnatol)

3D-SDF for HMDB0250538 (Crisnatol)

PDB for HMDB0250538 (Crisnatol)

3D PDB for HMDB0250538 (Crisnatol)

SMILES for HMDB0250538 (Crisnatol)

INCHI for HMDB0250538 (Crisnatol)

Structure for HMDB0250538 (Crisnatol)

3D Structure for HMDB0250538 (Crisnatol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra