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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:56:17 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036764

Secondary Accession Numbers

HMDB36764

Metabolite Identification

Common Name

Romucosine C

Description

Romucosine C belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Romucosine C has been detected, but not quantified in, alcoholic beverages and fruits. This could make romucosine C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Romucosine C.

Structure

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

  Mrv0541 02241211002D          

 26 29  0  0  0  0            999 V2000
   -1.0717    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0036764
     RDKit          3D
Romucosine C
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.0482   -2.3218   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.5915   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.3536    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.1057    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.3322    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.6383    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.6057    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    2.0368    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    2.8933    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    2.3712   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    3.2256   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.6235   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    0.9832   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5761   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.4478    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.1425   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.7009    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.2436   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.5089    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -2.1429    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -3.5132    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -4.0645   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -3.2715   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -3.7880   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.8784   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.3082   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.7959   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -2.2553    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -3.3505   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.5041    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    2.0205    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.8948   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.4829    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    3.9464    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    4.8414    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    5.0219   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    5.1664   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.2325    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.4141    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -0.0751    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5050   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -1.2591    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.1794    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -4.1197    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -5.1442   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -4.7658   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -1.3067   -0.8236 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
  3  5  1  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
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  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
 18  5  1  0
 26 20  1  0
 17  8  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
M  END

  Mrv0541 02241211002D          

 26 29  0  0  0  0            999 V2000
   -1.0717    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036764

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)N1CCC2=C3C1CC1=CC=C(O)C=C1C3=C(OC)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO5/c1-24-16-9-12-6-7-21(20(23)26-3)15-8-11-4-5-13(22)10-14(11)18(17(12)15)19(16)25-2/h4-5,9-10,15,22H,6-8H2,1-3H3

> <INCHI_KEY>
ILKYEDYPZACASH-UHFFFAOYSA-N

> <FORMULA>
C20H21NO5

> <MOLECULAR_WEIGHT>
355.3844

> <EXACT_MASS>
355.141972787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.158587541294196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaene-10-carboxylate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.928689648333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.231227342319988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60598031433208

> <JCHEM_POLAR_SURFACE_AREA>
68.23000000000002

> <JCHEM_REFRACTIVITY>
96.82839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-hydroxy-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036764
     RDKit          3D
Romucosine C
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.0482   -2.3218   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.5915   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.3536    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.1057    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.3322    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.6383    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.6057    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    2.0368    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    2.8933    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    2.3712   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    3.2256   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.6235   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    0.9832   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5761   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.4478    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.1425   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.7009    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.2436   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.5089    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -2.1429    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -3.5132    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -4.0645   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -3.2715   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -3.7880   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.8784   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.3082   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.7959   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -2.2553    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -3.3505   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.5041    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    2.0205    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.8948   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.4829    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    3.9464    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    4.8414    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    5.0219   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    5.1664   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.2325    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.4141    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -0.0751    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5050   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -1.2591    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.1794    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -4.1197    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -5.1442   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -4.7658   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -1.3067   -0.8236 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
  3  5  1  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
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  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
 18  5  1  0
 26 20  1  0
 17  8  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.669  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.666   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.669   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.666   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001   3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.001   1.540   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -4.667   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.667   0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.667  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.002   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.335   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.335  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.002   0.770   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    4   12   14                                                  
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   23                                                  
CONECT   18    2   21                                                       
CONECT   19    3   22                                                       
CONECT   20    7                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0036764
HETATM    1  C1  UNL     1       5.048  -2.322  -0.851  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.850  -1.592  -0.551  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.892  -0.354   0.073  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.031   0.106   0.366  1.00  0.00           O  
HETATM    5  N1  UNL     1       2.696   0.332   0.349  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.811   1.638   0.996  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.855   2.606   0.338  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.519   2.037   0.116  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.583   2.893   0.005  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.828   2.371  -0.190  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.928   3.226  -0.304  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.745   4.623  -0.216  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.068   0.983  -0.285  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.360   0.576  -0.466  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.250   0.448   0.674  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.997   0.142  -0.181  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.295   0.701   0.020  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.437  -0.244  -0.006  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.137  -1.509   0.701  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.080  -2.143   0.154  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.164  -3.513   0.026  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.353  -4.065  -0.387  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.438  -3.272  -0.669  1.00  0.00           C  
HETATM   24  O5  UNL     1      -3.653  -3.788  -1.086  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.356  -1.878  -0.544  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.173  -1.308  -0.131  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.540  -1.796  -1.696  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.730  -2.255   0.009  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.771  -3.350  -1.134  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.495   1.504   2.047  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.847   2.020   0.975  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.289   2.895  -0.650  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.754   3.483   1.007  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.384   3.946   0.080  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.110   4.841   0.693  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.162   5.022  -1.076  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.689   5.166  -0.059  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.762  -0.233   1.387  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.450   1.414   1.135  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.145  -0.075   0.279  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.526  -0.505  -1.128  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.902  -1.259   1.764  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.009  -2.179   0.694  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.705  -4.120   0.253  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.443  -5.144  -0.493  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.833  -4.766  -1.212  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.185  -1.307  -0.824  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   18
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9    9   17
CONECT    9   10   34
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   35   36   37
CONECT   13   14   16
CONECT   14   15
CONECT   15   38   39   40
CONECT   16   17   17   26
CONECT   17   18
CONECT   18   19   41
CONECT   19   20   42   43
CONECT   20   21   21   26
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24   25
CONECT   24   46
CONECT   25   26   26   47
END

HMDB0036764
     RDKit          3D
Romucosine C
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.0482   -2.3218   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.5915   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.3536    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.1057    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.3322    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.6383    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.6057    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    2.0368    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    2.8933    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    2.3712   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    3.2256   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.6235   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    0.9832   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5761   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.4478    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.1425   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.7009    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.2436   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.5089    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -2.1429    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -3.5132    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -4.0645   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -3.2715   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -3.7880   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.8784   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.3082   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.7959   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -2.2553    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -3.3505   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.5041    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    2.0205    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.8948   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.4829    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    3.9464    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    4.8414    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    5.0219   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    5.1664   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.2325    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.4141    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -0.0751    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5050   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -1.2591    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.1794    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -4.1197    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -5.1442   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -4.7658   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -1.3067   -0.8236 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
  3  5  1  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
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  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
 18  5  1  0
 26 20  1  0
 17  8  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Romucosine C	HMDB
Methyl 4-hydroxy-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₁NO₅

Average Molecular Weight

355.3844

Monoisotopic Molecular Weight

355.141972787

IUPAC Name

methyl 4-hydroxy-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaene-10-carboxylate

Traditional Name

methyl 4-hydroxy-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaene-10-carboxylate

CAS Registry Number

356048-25-4

SMILES

COC(=O)N1CCC2=C3C1CC1=CC=C(O)C=C1C3=C(OC)C(OC)=C2

InChI Identifier

InChI=1S/C20H21NO5/c1-24-16-9-12-6-7-21(20(23)26-3)15-8-11-4-5-13(22)10-14(11)18(17(12)15)19(16)25-2/h4-5,9-10,15,22H,6-8H2,1-3H3

InChI Key

ILKYEDYPZACASH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
2-naphthol
Naphthalene
Tetrahydroisoquinoline
Quinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Methylcarbamate
Carbamic acid ester
Carbonic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036764)
Cell membrane (HMDB: HMDB0036764)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036764)

Source

Exogenous

Exogenous (HMDB: HMDB0036764)

Food

Food (HMDB: HMDB0036764)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0036764)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036764)

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
Water Solubility	0.081 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.93	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.83 m³·mol⁻¹	ChemAxon
Polarizability	38.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.641	31661259
DarkChem	[M-H]-	183.235	31661259
DeepCCS	[M+H]+	183.654	30932474
DeepCCS	[M-H]-	181.296	30932474
DeepCCS	[M-2H]-	215.326	30932474
DeepCCS	[M+Na]+	190.553	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Romucosine C	COC(=O)N1CCC2=C3C1CC1=CC=C(O)C=C1C3=C(OC)C(OC)=C2	4578.3	Standard polar	33892256
Romucosine C	COC(=O)N1CCC2=C3C1CC1=CC=C(O)C=C1C3=C(OC)C(OC)=C2	2956.2	Standard non polar	33892256
Romucosine C	COC(=O)N1CCC2=C3C1CC1=CC=C(O)C=C1C3=C(OC)C(OC)=C2	3203.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Romucosine C,1TMS,isomer #1	COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=CC=C(O[Si](C)(C)C)C=C13	2881.9	Semi standard non polar	33892256
Romucosine C,1TBDMS,isomer #1	COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C13	3103.4	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 - Romucosine C GC-MS (Non-derivatized) - 70eV, Positive	splash10-047m-0069000000-43bd0faa942e2018f9ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Romucosine C GC-MS (1 TMS) - 70eV, Positive	splash10-03mi-1009200000-ea195c1c7687985fc62a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Romucosine C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Romucosine C 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 - Romucosine C 10V, Positive-QTOF	splash10-0a4i-0009000000-56acab10d21aaacd4c80	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 20V, Positive-QTOF	splash10-00di-0049000000-ac5f4cbb8f3d75e4b496	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 40V, Positive-QTOF	splash10-0hh9-0091000000-365d18af50ff9e102c4f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 10V, Negative-QTOF	splash10-0uk9-0009000000-940a6fecee8f0a9218e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 20V, Negative-QTOF	splash10-00di-0019000000-5bdd9bfd652294fd5e55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 40V, Negative-QTOF	splash10-0a4i-3098000000-620f2af51fbad871cf83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 10V, Positive-QTOF	splash10-0a4i-0009000000-5599a21ac90d22310672	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 20V, Positive-QTOF	splash10-05fr-0029000000-bdfd5a7ad4fdf8c37a36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 40V, Positive-QTOF	splash10-0f89-0092000000-9d097f7666d289088f1e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 10V, Negative-QTOF	splash10-0udi-0009000000-67797024655abe3b88c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 20V, Negative-QTOF	splash10-000t-0093000000-b9d2bef6c09264712f6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine C 40V, Negative-QTOF	splash10-001i-1094000000-b76a547e98e2d4f2c48f	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85152868

PDB ID

Not Available

ChEBI ID

81126

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 Romucosine C (HMDB0036764)

MOL for HMDB0036764 (Romucosine C)

3D MOL for HMDB0036764 (Romucosine C)

3D SDF for HMDB0036764 (Romucosine C)

3D-SDF for HMDB0036764 (Romucosine C)

PDB for HMDB0036764 (Romucosine C)

3D PDB for HMDB0036764 (Romucosine C)

SMILES for HMDB0036764 (Romucosine C)

INCHI for HMDB0036764 (Romucosine C)

Structure for HMDB0036764 (Romucosine C)

3D Structure for HMDB0036764 (Romucosine C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra