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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:24:04 UTC

Update Date

2021-09-26 23:01:50 UTC

HMDB ID

HMDB0250397

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Coelenterazine

Description

Coelenterazine belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. Based on a literature review a significant number of articles have been published on Coelenterazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Coelenterazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Coelenterazine 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

  Mrv1652309112109242D          

 32 36  0  0  0  0            999 V2000
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 10 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0250397
     RDKit          3D
Coelenterazine
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.0952   -1.2554    2.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.9281    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.8770    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.5225   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -0.2017   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    0.2090   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.4869   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -0.3466   -1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.1539   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -0.3012   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.5956   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -2.7790   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -3.3882   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -4.5119   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -5.0377    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -4.4237    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -3.3125   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4726   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.6591   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    2.4508    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    3.6714    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    4.3864    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    3.8854    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    4.5487    1.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    2.6538    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.9730    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.0799   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    1.3428   -0.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    1.5634   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    2.6746   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.7435    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.3967    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.4567    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -2.9110    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -2.2615   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -0.6408   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    1.0599   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.6718   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.5968   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -3.0493   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -4.9801   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -5.9105    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -4.8701    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -2.8388   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    4.1140    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    5.3656    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    5.1770    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    2.2330    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0038   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    3.0320    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    3.3555    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    1.8190   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.1567    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
 29  7  2  0
 28  9  1  0
 17 12  1  0
 26 20  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  END

  Mrv1652309112109242D          

 32 36  0  0  0  0            999 V2000
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 10 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250397

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(CC2=CC=C(O)C=C2)N=C2N1C=C(N=C2CC1=CC=CC=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,30-32H,14-15H2

> <INCHI_KEY>
LNCOEGVEEQDKGX-UHFFFAOYSA-N

> <FORMULA>
C26H21N3O3

> <MOLECULAR_WEIGHT>
423.472

> <EXACT_MASS>
423.158291548

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55858879601098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.684967705999999

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.840422082470688

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282163193750863

> <JCHEM_PKA_STRONGEST_BASIC>
3.008971689531786

> <JCHEM_POLAR_SURFACE_AREA>
90.88000000000001

> <JCHEM_REFRACTIVITY>
122.36650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250397
     RDKit          3D
Coelenterazine
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.0952   -1.2554    2.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.9281    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.8770    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.5225   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -0.2017   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    0.2090   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.4869   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -0.3466   -1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.1539   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -0.3012   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.5956   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -2.7790   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -3.3882   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -4.5119   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -5.0377    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -4.4237    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -3.3125   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4726   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.6591   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    2.4508    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    3.6714    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    4.3864    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    3.8854    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    4.5487    1.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    2.6538    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.9730    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.0799   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    1.3428   -0.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    1.5634   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    2.6746   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.7435    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.3967    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.4567    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -2.9110    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -2.2615   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -0.6408   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    1.0599   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.6718   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.5968   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -3.0493   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -4.9801   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -5.9105    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -4.8701    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -2.8388   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    4.1140    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    5.3656    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    5.1770    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    2.2330    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0038   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    3.0320    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    3.3555    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    1.8190   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.1567    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
 29  7  2  0
 28  9  1  0
 17 12  1  0
 26 20  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  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       2.120   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.453   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.120   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.787   0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.203   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.433   4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.107   4.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.877   3.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.203   6.105   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.789  -3.080   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                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   10   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0250397
HETATM    1  O1  UNL     1       6.095  -1.255   2.934  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.443  -0.928   1.754  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.854  -1.877   0.948  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.213  -1.522  -0.217  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.142  -0.202  -0.614  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.455   0.209  -1.870  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.034   0.487  -1.513  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.017  -0.347  -1.775  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.167   0.154  -1.340  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.463  -0.301  -1.370  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.753  -1.596  -1.974  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.415  -2.779  -1.173  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.198  -3.388  -1.394  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.209  -4.512  -0.680  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.632  -5.038   0.283  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.865  -4.424   0.509  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.242  -3.312  -0.212  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.420   0.473  -0.835  1.00  0.00           N  
HETATM   19  C16 UNL     1      -2.131   1.659  -0.283  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.222   2.451   0.279  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.050   3.671   0.865  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.127   4.386   1.384  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.412   3.885   1.324  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.521   4.549   1.822  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.606   2.654   0.735  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.533   1.973   0.234  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.845   2.080  -0.268  1.00  0.00           C  
HETATM   28  N3  UNL     1       0.156   1.343  -0.791  1.00  0.00           N  
HETATM   29  C24 UNL     1       1.490   1.563  -0.887  1.00  0.00           C  
HETATM   30  O3  UNL     1       2.150   2.675  -0.429  1.00  0.00           O  
HETATM   31  C25 UNL     1       4.730   0.744   0.192  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.375   0.397   1.362  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.077  -1.457   2.872  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.922  -2.911   1.280  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.748  -2.261  -0.857  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.530  -0.641  -2.577  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.958   1.060  -2.334  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.223  -1.672  -2.953  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.847  -1.597  -2.275  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.524  -3.049  -2.132  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.170  -4.980  -0.865  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.305  -5.910   0.831  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.485  -4.870   1.269  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.187  -2.839  -0.041  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.090   4.114   0.944  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.960   5.366   1.851  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.004   5.177   1.165  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.619   2.233   0.675  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.735   1.004  -0.222  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.569   3.032   0.169  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.774   3.356   0.218  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.725   1.819  -0.044  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.833   1.157   1.984  1.00  0.00           H  
CONECT    1    2   33
CONECT    2    3    3   32
CONECT    3    4   34
CONECT    4    5    5   35
CONECT    5    6   31
CONECT    6    7   36   37
CONECT    7    8   29   29
CONECT    8    9    9
CONECT    9   10   28
CONECT   10   11   18   18
CONECT   11   12   38   39
CONECT   12   13   13   17
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   44
CONECT   18   19
CONECT   19   20   27   27
CONECT   20   21   21   26
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   25
CONECT   24   47
CONECT   25   26   26   48
CONECT   26   49
CONECT   27   28   50
CONECT   28   29
CONECT   29   30
CONECT   30   51
CONECT   31   32   32   52
CONECT   32   53
END

HMDB0250397
     RDKit          3D
Coelenterazine
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.0952   -1.2554    2.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.9281    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.8770    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.5225   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -0.2017   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    0.2090   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.4869   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -0.3466   -1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.1539   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -0.3012   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.5956   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -2.7790   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -3.3882   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -4.5119   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -5.0377    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -4.4237    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -3.3125   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4726   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.6591   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    2.4508    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    3.6714    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    4.3864    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    3.8854    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    4.5487    1.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    2.6538    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.9730    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.0799   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    1.3428   -0.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    1.5634   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    2.6746   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.7435    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.3967    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.4567    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -2.9110    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -2.2615   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -0.6408   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    1.0599   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.6718   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.5968   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -3.0493   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -4.9801   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -5.9105    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -4.8701    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -2.8388   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    4.1140    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    5.3656    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    5.1770    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    2.2330    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0038   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    3.0320    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    3.3555    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    1.8190   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.1567    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 19 27  2  0
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 29 30  1  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
 29  7  2  0
 28  9  1  0
 17 12  1  0
 26 20  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 11 39  1  0
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 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
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 30 51  1  0
 31 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Hydroxybenzyl)-6-(4-hydroxyphenyl)-8-benzyl-3,7-dihydroimidazo(1,2-a)pyrazin-3-one	HMDB

Chemical Formula

C₂₆H₂₁N₃O₃

Average Molecular Weight

423.472

Monoisotopic Molecular Weight

423.158291548

IUPAC Name

8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol

Traditional Name

8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol

CAS Registry Number

Not Available

SMILES

OC1=C(CC2=CC=C(O)C=C2)N=C2N1C=C(N=C2CC1=CC=CC=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,30-32H,14-15H2

InChI Key

LNCOEGVEEQDKGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrazines

Sub Class

Not Available

Direct Parent

Imidazopyrazines

Alternative Parents

Substituents

Imidazopyrazine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
N-substituted imidazole
Pyrazine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	4.65	ALOGPS
logP	4.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	3.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.37 m³·mol⁻¹	ChemAxon
Polarizability	45.56 Å³	ChemAxon
Number of Rings	5	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]+	194.041	30932474
DeepCCS	[M-H]-	191.646	30932474
DeepCCS	[M-2H]-	224.599	30932474
DeepCCS	[M+Na]+	199.954	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coelenterazine	OC1=C(CC2=CC=C(O)C=C2)N=C2N1C=C(N=C2CC1=CC=CC=C1)C1=CC=C(O)C=C1	5284.1	Standard polar	33892256
Coelenterazine	OC1=C(CC2=CC=C(O)C=C2)N=C2N1C=C(N=C2CC1=CC=CC=C1)C1=CC=C(O)C=C1	3574.0	Standard non polar	33892256
Coelenterazine	OC1=C(CC2=CC=C(O)C=C2)N=C2N1C=C(N=C2CC1=CC=CC=C1)C1=CC=C(O)C=C1	4479.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7659100000-4ae8ce909b08c4d088a1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coelenterazine GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coelenterazine 10V, Positive-QTOF	splash10-00di-0000900000-de35939946c9de0ba25c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coelenterazine 20V, Positive-QTOF	splash10-00di-0000900000-b4756be44962e9daa95a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coelenterazine 40V, Positive-QTOF	splash10-001i-2009100000-e24d37e5cd1f966a6cf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coelenterazine 10V, Negative-QTOF	splash10-00di-0000900000-2bed83980643ccc5e941	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coelenterazine 20V, Negative-QTOF	splash10-00di-0006900000-7a39d9aeecc0f8a29b0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coelenterazine 40V, Negative-QTOF	splash10-0006-9217000000-ac16fea97e28cd92efb4	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

23166192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Coelenterazine

METLIN ID

Not Available

PubChem Compound

135445694

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 Coelenterazine (HMDB0250397)

MOL for HMDB0250397 (Coelenterazine)

3D MOL for HMDB0250397 (Coelenterazine)

3D SDF for HMDB0250397 (Coelenterazine)

3D-SDF for HMDB0250397 (Coelenterazine)

PDB for HMDB0250397 (Coelenterazine)

3D PDB for HMDB0250397 (Coelenterazine)

SMILES for HMDB0250397 (Coelenterazine)

INCHI for HMDB0250397 (Coelenterazine)

Structure for HMDB0250397 (Coelenterazine)

3D Structure for HMDB0250397 (Coelenterazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra