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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:47:48 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041143

Secondary Accession Numbers

HMDB41143

Metabolite Identification

Common Name

8-Methyldihydrochelerythrine

Description

8-Methyldihydrochelerythrine belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. 8-Methyldihydrochelerythrine is a moderately basic compound (based on its pKa). Outside of the human body, 8-methyldihydrochelerythrine has been detected, but not quantified in, fruits and herbs and spices. This could make 8-methyldihydrochelerythrine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312252D          

 27 31  0  0  0  0            999 V2000
    2.2587    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0041143
     RDKit          3D
8-Methyldihydrochelerythrine
 48 52  0  0  0  0  0  0  0  0999 V2000
    6.1758   -0.7047   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -0.6298   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.3556   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -0.1225   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.1525   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.1895   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.0450    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.3113    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.5688    1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.5905    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.1793    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.4721    2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -0.2732    1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -1.2302    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.0605   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.2730   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    0.5519   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.6261   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    0.4233   -1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.5401   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697    0.3859   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.1155    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.0101    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.1394   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.0283    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    0.6724    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    0.4552   -1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.2630   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.3897   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.1442   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -0.1530   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.3362   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.8077    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.4132    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277    0.4103    3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    1.2891    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.2205    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.4001    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.6257    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.9360    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.9505    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.9836    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.7162   -3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.8416   -3.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422    0.7561   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -0.1314    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    0.2300    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    1.7702    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 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
 22 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 24 15  1  0
 16  6  1  0
 24 19  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061312252D          

 27 31  0  0  0  0            999 V2000
    2.2587    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041143

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO4/c1-12-20-14(7-8-17(24-3)22(20)25-4)15-6-5-13-9-18-19(27-11-26-18)10-16(13)21(15)23(12)2/h5-10,12H,11H2,1-4H3

> <INCHI_KEY>
NDRJOHZGHCUTCQ-UHFFFAOYSA-N

> <FORMULA>
C22H21NO4

> <MOLECULAR_WEIGHT>
363.4064

> <EXACT_MASS>
363.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97008820475082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.193685055666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2867509975568017

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
103.73969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041143
     RDKit          3D
8-Methyldihydrochelerythrine
 48 52  0  0  0  0  0  0  0  0999 V2000
    6.1758   -0.7047   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -0.6298   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.3556   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -0.1225   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.1525   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.1895   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.0450    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.3113    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.5688    1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.5905    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.1793    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.4721    2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -0.2732    1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -1.2302    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.0605   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.2730   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    0.5519   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.6261   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    0.4233   -1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.5401   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697    0.3859   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.1155    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.0101    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.1394   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.0283    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    0.6724    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    0.4552   -1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.2630   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.3897   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.1442   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -0.1530   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.3362   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.8077    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.4132    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277    0.4103    3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    1.2891    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.2205    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.4001    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.6257    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.9360    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.9505    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.9836    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.7162   -3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.8416   -3.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422    0.7561   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -0.1314    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    0.2300    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    1.7702    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 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
 22 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 24 15  1  0
 16  6  1  0
 24 19  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.216   1.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.456   1.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.678   0.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.064   2.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.495  -4.282   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.013  -3.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.048  -3.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.565  -2.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.080  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -0.639   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.288  -1.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.872   0.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.597  -3.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.150  -1.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.632  -2.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.217  -1.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.185  -1.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.182  -2.548   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.802  -1.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.770  -0.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.735  -1.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.287  -0.048   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.354   0.195   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -0.298  -0.707   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.907   1.445   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.719  -2.647   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.103  -0.233   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7    8   14                                                       
CONECT    8    7   17                                                       
CONECT    9   13   18                                                       
CONECT   10   16   19                                                       
CONECT   11   26   27                                                       
CONECT   12    1   20   23                                                  
CONECT   13    5    9   16                                                  
CONECT   14    7   15   20                                                  
CONECT   15    6   14   21                                                  
CONECT   16   10   13   21                                                  
CONECT   17    8   22   24                                                  
CONECT   18    9   19   26                                                  
CONECT   19   10   18   27                                                  
CONECT   20   12   14   22                                                  
CONECT   21   15   16   23                                                  
CONECT   22   17   20   25                                                  
CONECT   23    2   12   21                                                  
CONECT   24    3   17                                                       
CONECT   25    4   22                                                       
CONECT   26   11   18                                                       
CONECT   27   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0041143
HETATM    1  C1  UNL     1       6.176  -0.705  -1.191  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.153  -0.630  -0.252  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.841  -0.356  -0.499  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.431  -0.123  -1.777  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.114   0.153  -2.052  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.194   0.189  -1.003  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.617  -0.045   0.315  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.910  -0.311   0.551  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.503  -0.569   1.796  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.108   0.590   2.405  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.652   0.179   1.438  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.037  -0.472   2.709  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.668  -0.273   1.011  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.414  -1.230   1.826  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.152   0.060  -0.280  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.220   0.273  -1.321  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.663   0.552  -2.599  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.018   0.626  -2.849  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.903   0.423  -1.811  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.253   0.540  -2.065  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.170   0.386  -1.053  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.756   0.116   0.229  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.384  -0.010   0.517  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.502   0.139  -0.502  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.916   0.028   0.979  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.983   0.672   0.263  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.564   0.455  -1.068  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.702   0.263  -1.345  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.965  -1.390  -0.763  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.886  -1.144  -2.154  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.163  -0.153  -2.614  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.782   0.336  -3.041  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.068   0.808   1.898  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.384   1.413   2.254  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.228   0.410   3.495  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.542   1.289   1.604  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.626   0.221   3.358  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.601  -1.400   2.609  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.109  -0.626   3.342  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.047  -1.936   1.247  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.695  -0.951   2.814  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.553  -1.984   2.051  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.046   0.716  -3.389  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.363   0.842  -3.853  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.542   0.756  -3.090  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.169  -0.131   1.528  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.960   0.230   0.497  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.940   1.770   0.434  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   16
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   33   34   35
CONECT   11   12   13   36
CONECT   12   37   38   39
CONECT   13   14   15
CONECT   14   40   41   42
CONECT   15   16   16   24
CONECT   16   17
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   27
CONECT   22   23   25
CONECT   23   24   24   46
CONECT   25   26
CONECT   26   27   47   48
END

HMDB0041143
     RDKit          3D
8-Methyldihydrochelerythrine
 48 52  0  0  0  0  0  0  0  0999 V2000
    6.1758   -0.7047   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -0.6298   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.3556   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -0.1225   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.1525   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.1895   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.0450    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.3113    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.5688    1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.5905    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.1793    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.4721    2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -0.2732    1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -1.2302    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.0605   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.2730   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    0.5519   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.6261   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    0.4233   -1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.5401   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697    0.3859   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.1155    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.0101    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.1394   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.0283    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    0.6724    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    0.4552   -1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.2630   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.3897   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.1442   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -0.1530   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.3362   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.8077    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.4132    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277    0.4103    3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    1.2891    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.2205    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.4001    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.6257    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.9360    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.9505    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.9836    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.7162   -3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.8416   -3.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422    0.7561   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -0.1314    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    0.2300    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    1.7702    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 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
 22 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 24 15  1  0
 16  6  1  0
 24 19  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Methyldihydro-chelerythrine	HMDB
6-Methyldihydrochelerythrine	MeSH

Chemical Formula

C₂₂H₂₁NO₄

Average Molecular Weight

363.4064

Monoisotopic Molecular Weight

363.147058165

IUPAC Name

17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

Traditional Name

17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

CAS Registry Number

159465-79-9

SMILES

COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1

InChI Identifier

InChI=1S/C22H21NO4/c1-12-20-14(7-8-17(24-3)22(20)25-4)15-6-5-13-9-18-19(27-11-26-18)10-16(13)21(15)23(12)2/h5-10,12H,11H2,1-4H3

InChI Key

NDRJOHZGHCUTCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Dihydrobenzophenanthridine alkaloids

Direct Parent

Dihydrobenzophenanthridine alkaloids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041143)

Cellular substructure

Membrane (HMDB: HMDB0041143)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041143)

Source

Exogenous

Food

Food (HMDB: HMDB0041143)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041143)

Not Available

Nutrient (HMDB: HMDB0041143)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 - 205 °C	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
Water Solubility	0.017 g/L	ALOGPS
logP	4.7	ALOGPS
logP	4.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	2.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.74 m³·mol⁻¹	ChemAxon
Polarizability	39.97 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
DarkChem	[M+H]+	183.867	31661259
DarkChem	[M-H]-	184.472	31661259
DeepCCS	[M+H]+	188.255	30932474
DeepCCS	[M-H]-	185.897	30932474
DeepCCS	[M-2H]-	219.738	30932474
DeepCCS	[M+Na]+	194.967	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.9	32859911
AllCCS	[M-H]-	193.8	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Methyldihydrochelerythrine	COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1	4352.0	Standard polar	33892256
8-Methyldihydrochelerythrine	COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1	2929.6	Standard non polar	33892256
8-Methyldihydrochelerythrine	COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1	3286.1	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 - 8-Methyldihydrochelerythrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0019000000-2f48c6b86ae786f3062a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Methyldihydrochelerythrine 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 - 8-Methyldihydrochelerythrine 10V, Positive-QTOF	splash10-03di-0009000000-295c0f5f691a94da1f66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 20V, Positive-QTOF	splash10-03e9-0019000000-94943f2615fcc443114f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 40V, Positive-QTOF	splash10-0l6r-0149000000-43c15cb28cb4e12044fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 10V, Negative-QTOF	splash10-03di-0009000000-fb873dbe74b71b902c82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 20V, Negative-QTOF	splash10-03di-0009000000-bda573b667eb0bd09cb7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 40V, Negative-QTOF	splash10-014u-0094000000-98374669634722f55d7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 10V, Negative-QTOF	splash10-03di-0009000000-6fc89c82ef07a22611d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 20V, Negative-QTOF	splash10-03di-0009000000-4382821ef8a46bfb119c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 40V, Negative-QTOF	splash10-03yi-0019000000-aa69aa9ac8aa4584ad64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 10V, Positive-QTOF	splash10-03di-0009000000-e26737f0e2e36e925666	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 20V, Positive-QTOF	splash10-03di-0009000000-74074607c6d61e73b881	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methyldihydrochelerythrine 40V, Positive-QTOF	splash10-00lr-0019000000-fc8bbba07ec62e2689de	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021029

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101673184

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 8-Methyldihydrochelerythrine (HMDB0041143)

MOL for HMDB0041143 (8-Methyldihydrochelerythrine)

3D MOL for HMDB0041143 (8-Methyldihydrochelerythrine)

3D SDF for HMDB0041143 (8-Methyldihydrochelerythrine)

3D-SDF for HMDB0041143 (8-Methyldihydrochelerythrine)

PDB for HMDB0041143 (8-Methyldihydrochelerythrine)

3D PDB for HMDB0041143 (8-Methyldihydrochelerythrine)

SMILES for HMDB0041143 (8-Methyldihydrochelerythrine)

INCHI for HMDB0041143 (8-Methyldihydrochelerythrine)

Structure for HMDB0041143 (8-Methyldihydrochelerythrine)

3D Structure for HMDB0041143 (8-Methyldihydrochelerythrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra