Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:56:22 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036765

Secondary Accession Numbers

HMDB36765

Metabolite Identification

Common Name

Romucosine D

Description

Romucosine D 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 D has been detected, but not quantified in, alcoholic beverages and fruits. This could make romucosine D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Romucosine D.

Structure

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

  Mrv0541 05061309192D          

 27 30  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0036765
     RDKit          3D
Romucosine D
 50 53  0  0  0  0  0  0  0  0999 V2000
    6.1139   -0.9711    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.3004    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.7866    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.8416    0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.1123   -0.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.1264   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    2.2216   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8921   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.9768   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    2.7396   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.8270    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    5.1522    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.4492   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.3777    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    1.4440    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.4103   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    0.6148   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.5386   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -1.7341    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.9978   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -3.3154   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -3.5757   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -2.5551   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.8210   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -4.1656   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.2140   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.9503   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -2.0654    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.7855    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689   -0.6717    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.1051   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.2952   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.4133    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    3.2003   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.9867   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    5.2600    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    5.4373   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    5.8730    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    2.5050    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.9206    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.9601    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.7369   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.5339    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -2.6620   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -4.0925   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -4.5992   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -4.6615    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -4.2438   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -4.7414   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -0.5154   -0.2224 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
 24 25  1  0
 23 26  1  0
 26 27  2  0
 18  5  1  0
 27 20  1  0
 17  8  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
M  END

  Mrv0541 05061309192D          

 27 30  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036765

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-24-14-6-5-12-9-16-18-13(7-8-22(16)21(23)27-4)10-17(25-2)20(26-3)19(18)15(12)11-14/h5-6,10-11,16H,7-9H2,1-4H3

> <INCHI_KEY>
GIUSYZFFMYWEAY-UHFFFAOYSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.411

> <EXACT_MASS>
369.157622851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66424444597479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.0745837043333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.402257902132721

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
101.3107

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036765
     RDKit          3D
Romucosine D
 50 53  0  0  0  0  0  0  0  0999 V2000
    6.1139   -0.9711    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.3004    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.7866    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.8416    0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.1123   -0.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.1264   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    2.2216   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8921   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.9768   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    2.7396   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.8270    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    5.1522    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.4492   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.3777    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    1.4440    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.4103   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    0.6148   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.5386   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -1.7341    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.9978   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -3.3154   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -3.5757   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -2.5551   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.8210   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -4.1656   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.2140   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.9503   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -2.0654    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.7855    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689   -0.6717    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.1051   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.2952   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.4133    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    3.2003   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.9867   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    5.2600    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    5.4373   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    5.8730    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    2.5050    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.9206    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.9601    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.7369   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.5339    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -2.6620   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -4.0925   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -4.5992   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -4.6615    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -4.2438   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -4.7414   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -0.5154   -0.2224 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
 24 25  1  0
 23 26  1  0
 26 27  2  0
 18  5  1  0
 27 20  1  0
 17  8  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7    8   13                                                       
CONECT    8    7   22                                                       
CONECT    9   12   16                                                       
CONECT   10   13   17                                                       
CONECT   11   14   15                                                       
CONECT   12    5    9   15                                                  
CONECT   13    7   10   18                                                  
CONECT   14    6   11   24                                                  
CONECT   15   11   12   19                                                  
CONECT   16    9   18   22                                                  
CONECT   17   10   20   25                                                  
CONECT   18   13   16   19                                                  
CONECT   19   15   18   20                                                  
CONECT   20   17   19   26                                                  
CONECT   21   22   23   27                                                  
CONECT   22    8   16   21                                                  
CONECT   23   21                                                            
CONECT   24    1   14                                                       
CONECT   25    2   17                                                       
CONECT   26    3   20                                                       
CONECT   27    4   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0036765
HETATM    1  C1  UNL     1       6.114  -0.971   1.069  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.126  -0.300   0.305  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.814  -0.787   0.198  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.517  -1.842   0.795  1.00  0.00           O  
HETATM    5  N1  UNL     1       2.843  -0.112  -0.563  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.229   1.126  -1.249  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.510   2.222  -0.565  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.049   1.892  -0.431  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.187   2.977  -0.282  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.137   2.740  -0.129  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.982   3.827   0.016  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.491   5.152   0.008  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.682   1.449  -0.112  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.044   1.378   0.064  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.441   1.444   1.471  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.812   0.410  -0.264  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.562   0.615  -0.426  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.486  -0.539  -0.725  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.099  -1.734   0.016  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.361  -1.998  -0.129  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.769  -3.315  -0.172  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.114  -3.576  -0.213  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.021  -2.555  -0.211  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.382  -2.821  -0.251  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.834  -4.166  -0.293  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.633  -1.214  -0.171  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.281  -0.950  -0.129  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.955  -2.065   1.026  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.127  -0.786   0.634  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.069  -0.672   2.127  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.929   1.105  -2.310  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.314   1.295  -1.164  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.854   2.413   0.474  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.580   3.200  -1.091  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.620   3.987  -0.294  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.617   5.260   0.707  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.104   5.437  -0.996  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.245   5.873   0.384  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.517   2.505   1.783  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.411   0.921   1.602  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.696   0.960   2.103  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.346  -0.737  -1.856  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.239  -1.534   1.120  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.645  -2.662  -0.264  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.014  -4.093  -0.172  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.441  -4.599  -0.245  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.575  -4.661   0.656  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.898  -4.244  -0.537  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.291  -4.741  -1.092  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.421  -0.515  -0.222  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   18
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9    9   17
CONECT    9   10   35
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   36   37   38
CONECT   13   14   16
CONECT   14   15
CONECT   15   39   40   41
CONECT   16   17   17   27
CONECT   17   18
CONECT   18   19   42
CONECT   19   20   43   44
CONECT   20   21   21   27
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   26
CONECT   24   25
CONECT   25   47   48   49
CONECT   26   27   27   50
END

HMDB0036765
     RDKit          3D
Romucosine D
 50 53  0  0  0  0  0  0  0  0999 V2000
    6.1139   -0.9711    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.3004    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.7866    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.8416    0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.1123   -0.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.1264   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    2.2216   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8921   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.9768   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    2.7396   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.8270    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    5.1522    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.4492   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.3777    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    1.4440    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.4103   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    0.6148   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.5386   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -1.7341    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.9978   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -3.3154   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -3.5757   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -2.5551   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.8210   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -4.1656   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.2140   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.9503   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -2.0654    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.7855    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689   -0.6717    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.1051   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.2952   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.4133    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    3.2003   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.9867   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    5.2600    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    5.4373   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    5.8730    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    2.5050    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.9206    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.9601    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.7369   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.5339    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -2.6620   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -4.0925   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -4.5992   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -4.6615    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -4.2438   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -4.7414   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -0.5154   -0.2224 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
 24 25  1  0
 23 26  1  0
 26 27  2  0
 18  5  1  0
 27 20  1  0
 17  8  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Romucosine D	HMDB
Methyl 4,15,16-trimethoxy-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

C₂₁H₂₃NO₅

Average Molecular Weight

369.411

Monoisotopic Molecular Weight

369.157622851

IUPAC Name

methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

Traditional Name

methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

CAS Registry Number

356048-26-5

SMILES

COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1

InChI Identifier

InChI=1S/C21H23NO5/c1-24-14-6-5-12-9-16-18-13(7-8-22(16)21(23)27-4)10-17(25-2)20(26-3)19(18)15(12)11-14/h5-6,10-11,16H,7-9H2,1-4H3

InChI Key

GIUSYZFFMYWEAY-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
Naphthalene
Tetrahydroisoquinoline
Quinoline
Anisole
Alkyl aryl ether
Benzenoid
Methylcarbamate
Carbamic acid ester
Carbonic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen 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: HMDB0036765)
Cell membrane (HMDB: HMDB0036765)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036765)

Source

Exogenous

Exogenous (HMDB: HMDB0036765)

Food

Food (HMDB: HMDB0036765)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0036765)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036765)

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	0.029 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.07	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.31 m³·mol⁻¹	ChemAxon
Polarizability	39.66 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]+	186.15	31661259
DarkChem	[M-H]-	184.737	31661259
DeepCCS	[M+H]+	190.156	30932474
DeepCCS	[M-H]-	187.798	30932474
DeepCCS	[M-2H]-	221.872	30932474
DeepCCS	[M+Na]+	197.1	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Romucosine D	COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1	4348.7	Standard polar	33892256
Romucosine D	COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1	3055.8	Standard non polar	33892256
Romucosine D	COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1	3078.5	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug0-0029000000-e2d1965e4275da374c40	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Romucosine D 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 D 10V, Positive-QTOF	splash10-00di-0009000000-2c058335ded230264e6b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 20V, Positive-QTOF	splash10-000i-0019000000-cc289bba3da7f7cf2bb4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 40V, Positive-QTOF	splash10-0h0u-0092000000-86f5146154ac31694b1c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 10V, Negative-QTOF	splash10-014r-0009000000-4e7f8b64336181504132	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 20V, Negative-QTOF	splash10-000i-0009000000-77f50113f86cd1c525fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 40V, Negative-QTOF	splash10-00di-2049000000-5998ebc75370b77a9006	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 10V, Negative-QTOF	splash10-014i-0009000000-7fb18f76427dfc094ae4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 20V, Negative-QTOF	splash10-0006-0092000000-aea3583735a1b8afde1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 40V, Negative-QTOF	splash10-0006-4094000000-3d18402e2a6ef6ac6f04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 10V, Positive-QTOF	splash10-00di-0009000000-cb20214e55840252e9f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 20V, Positive-QTOF	splash10-01w1-0029000000-a65dafd6d1feb613c33d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Romucosine D 40V, Positive-QTOF	splash10-02aj-0094000000-885a254209ff2329714c	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

FDB015706

KNApSAcK ID

C00037748

Chemspider ID

35014240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85102142

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 Romucosine D (HMDB0036765)

MOL for HMDB0036765 (Romucosine D)

3D MOL for HMDB0036765 (Romucosine D)

3D SDF for HMDB0036765 (Romucosine D)

3D-SDF for HMDB0036765 (Romucosine D)

PDB for HMDB0036765 (Romucosine D)

3D PDB for HMDB0036765 (Romucosine D)

SMILES for HMDB0036765 (Romucosine D)

INCHI for HMDB0036765 (Romucosine D)

Structure for HMDB0036765 (Romucosine D)

3D Structure for HMDB0036765 (Romucosine D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra