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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:37:30 UTC

Update Date

2021-09-26 23:03:13 UTC

HMDB ID

HMDB0251290

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydro-beta-erythroidine

Description

Dihydro-beta-erythroidine, also known as beta erythroidine, dihydro, belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on Dihydro-beta-erythroidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydro-beta-erythroidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydro-beta-erythroidine 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

HMDB0251290
     RDKit          3D
Dihydro-beta-erythroidine
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.9479    0.8510    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    0.1335    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.9368    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.9966   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.2566   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.8952   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -2.1423   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.7596   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -1.6211    0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.7240    1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -0.9575    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.2972    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.3284   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    1.1113   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    2.4419   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    3.3597   -2.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    2.5888   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    1.5226    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.4116    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.5018    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.3265    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    1.6968    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.1754    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.9616    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.8746   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.9553   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.6696   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.7539   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.8978   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -3.5218   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -3.2823    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -1.4728    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -2.8137    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -0.6884    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.5993    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    1.2530   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.6400   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.7892    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    1.3050    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.4182    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    0.0023    1.9087 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20  3  1  0
 19  6  1  0
 19  9  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
M  END

  Mrv1533004261514242D          

 20 23  0  0  0  0            999 V2000
    3.4502   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    1.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.3145    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251290

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3

> <INCHI_KEY>
ALSKYCOJJPXPFS-UHFFFAOYSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.133213357387863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),13-dien-4-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.2997382199999991

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.055670446429103

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
76.9995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),13-dien-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251290
     RDKit          3D
Dihydro-beta-erythroidine
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.9479    0.8510    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    0.1335    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.9368    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.9966   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.2566   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.8952   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -2.1423   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.7596   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -1.6211    0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.7240    1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -0.9575    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.2972    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.3284   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    1.1113   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    2.4419   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    3.3597   -2.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    2.5888   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    1.5226    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.4116    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.5018    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.3265    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    1.6968    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.1754    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.9616    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.8746   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.9553   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.6696   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.7539   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.8978   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -3.5218   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -3.2823    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -1.4728    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -2.8137    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -0.6884    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.5993    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    1.2530   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.6400   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.7892    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    1.3050    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.4182    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    0.0023    1.9087 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20  3  1  0
 19  6  1  0
 19  9  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       6.440  -2.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.919  -1.321   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.403  -1.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.409  -2.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.893  -1.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.372  -0.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.054   0.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.059   1.616   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.555   1.983   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.366   0.674   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.552   0.116   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.906   0.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.634   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.822   3.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.283   3.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.173   2.127   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.984   0.818   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.256  -0.539   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.067  -1.848   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.717  -0.587   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9    6   11   12                                             
CONECT   11   10    3                                                       
CONECT   12   10   13   20                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0251290
HETATM    1  C1  UNL     1       3.948   0.851   1.895  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.117   0.133   1.070  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.121   0.937   0.470  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.333   0.997  -1.022  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.820  -0.257  -1.660  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.773  -0.895  -1.194  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.013  -2.142  -1.548  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.053  -2.760  -0.168  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.306  -1.621   0.671  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.493  -1.724   1.389  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.670  -0.958   0.966  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.322   0.297   0.275  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.215   0.328  -0.453  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.238   1.111  -1.710  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.854   2.442  -1.439  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.643   3.360  -2.270  1.00  0.00           O  
HETATM   17  O3  UNL     1      -2.614   2.589  -0.303  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.207   1.523   0.394  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.018  -0.412   0.012  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.771   0.502   0.900  1.00  0.00           C  
HETATM   21  H1  UNL     1       3.381   1.327   2.713  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.370   1.697   1.291  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.751   0.175   2.235  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.305   1.962   0.855  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.900   1.875  -1.490  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.453   0.955  -1.171  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.319  -0.670  -2.544  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.522  -2.754  -2.286  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.047  -1.898  -1.824  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.857  -3.522  -0.079  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.892  -3.282   0.079  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.285  -1.473   2.473  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.795  -2.814   1.439  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.358  -0.688   1.796  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.303  -1.599   0.283  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.285   1.253  -2.203  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.906   0.640  -2.491  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.181   1.789   1.477  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.234   1.305   0.073  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.169   1.418   1.192  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.913   0.002   1.909  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   20   24
CONECT    4    5   25   26
CONECT    5    6    6   27
CONECT    6    7   19
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   19
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   13   18
CONECT   13   14   19
CONECT   14   15   36   37
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   38   39
CONECT   19   20
CONECT   20   40   41
END

HMDB0251290
     RDKit          3D
Dihydro-beta-erythroidine
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.9479    0.8510    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    0.1335    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.9368    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.9966   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.2566   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.8952   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -2.1423   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.7596   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -1.6211    0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.7240    1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -0.9575    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.2972    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.3284   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    1.1113   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    2.4419   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    3.3597   -2.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    2.5888   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    1.5226    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.4116    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.5018    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.3265    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    1.6968    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.1754    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.9616    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.8746   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.9553   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.6696   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.7539   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.8978   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -3.5218   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -3.2823    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -1.4728    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -2.8137    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -0.6884    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.5993    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    1.2530   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.6400   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.7892    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    1.3050    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.4182    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    0.0023    1.9087 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20  3  1  0
 19  6  1  0
 19  9  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydro-b-erythroidine	Generator
Dihydro-β-erythroidine	Generator
beta Erythroidine, dihydro	HMDB
Dihydro beta erythroidine	HMDB
Erythroidine, dihydro beta	HMDB
Dihydro-beta-erythroidine	MeSH

Chemical Formula

C₁₆H₂₁NO₃

Average Molecular Weight

275.348

Monoisotopic Molecular Weight

275.15214354

IUPAC Name

16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),13-dien-4-one

Traditional Name

16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),13-dien-4-one

CAS Registry Number

Not Available

SMILES

COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1

InChI Identifier

InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3

InChI Key

ALSKYCOJJPXPFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Dihydropyranone
Pyran
N-alkylpyrrolidine
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.37	ALOGPS
logP	0.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	77 m³·mol⁻¹	ChemAxon
Polarizability	29.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	195.269	30932474
DeepCCS	[M+Na]+	170.913	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	161.9	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-beta-erythroidine	COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1	3204.2	Standard polar	33892256
Dihydro-beta-erythroidine	COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1	2193.8	Standard non polar	33892256
Dihydro-beta-erythroidine	COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1	2410.9	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 - Dihydro-beta-erythroidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i00-0390000000-756fa6087c9b1073b767	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-beta-erythroidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dihydro-beta-erythroidine 10V, Positive-QTOF	splash10-004i-0090000000-9f4b29d8635add57e9e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-beta-erythroidine 20V, Positive-QTOF	splash10-004i-0090000000-9c210ed31d0b010d1340	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-beta-erythroidine 40V, Positive-QTOF	splash10-01c1-0190000000-f7ccd4bb427e18112801	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-beta-erythroidine 10V, Negative-QTOF	splash10-00di-0090000000-74dd643ca4390458802e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-beta-erythroidine 20V, Negative-QTOF	splash10-00dl-0090000000-c2459a3a9a71609f9bd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-beta-erythroidine 40V, Negative-QTOF	splash10-00dl-0290000000-948154e719da4c8af154	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

193546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

222907

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 Dihydro-beta-erythroidine (HMDB0251290)

MOL for HMDB0251290 (Dihydro-beta-erythroidine)

3D MOL for HMDB0251290 (Dihydro-beta-erythroidine)

3D SDF for HMDB0251290 (Dihydro-beta-erythroidine)

3D-SDF for HMDB0251290 (Dihydro-beta-erythroidine)

PDB for HMDB0251290 (Dihydro-beta-erythroidine)

3D PDB for HMDB0251290 (Dihydro-beta-erythroidine)

SMILES for HMDB0251290 (Dihydro-beta-erythroidine)

INCHI for HMDB0251290 (Dihydro-beta-erythroidine)

Structure for HMDB0251290 (Dihydro-beta-erythroidine)

3D Structure for HMDB0251290 (Dihydro-beta-erythroidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra