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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:19:32 UTC

Update Date

2022-09-22 18:34:47 UTC

HMDB ID

HMDB0341310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Desglucoruscin

Description

Desglucoruscin belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review very few articles have been published on Desglucoruscin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222572D          

 67 74  0  0  1  0            999 V2000
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    7.9311   -2.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7040   -3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6210   -1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092222572D          

 67 74  0  0  1  0            999 V2000
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    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0341310

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@]([H])(O)C[C@@]([H])(O[C@]6([H])OC[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]6([H])O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)C1(CCC(=C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38?/m0/s1

> <INCHI_KEY>
URTQATADKAKTAX-PQFOWHQUSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.87

> <EXACT_MASS>
706.392827308

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.0334860554706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
1.4895819173333313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.785925374608848

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.126550113882153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752716101084

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
178.75870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0      14.555  -2.721   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      18.114  -5.903   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      17.959  -3.240   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      25.110  -6.831   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      22.726  -5.634   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      20.653  -9.763   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.883 -12.247   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      23.191 -13.623   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      20.808 -12.426   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      23.036 -10.960   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      18.424 -11.228   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      20.117 -13.802   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.425 -15.178   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      18.734 -16.554   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      20.272 -16.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.888 -15.267   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      16.351 -15.357   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      17.197 -16.644   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.042 -13.981   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      16.196 -12.694   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0      15.504 -14.070   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.733 -12.605   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      18.579 -13.891   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      16.887 -11.318   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      20.343  -4.437   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      13.678  -5.069   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      14.937  -7.365   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.048  -6.825   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55   67                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   53                                             
CONECT    5    4                                                            
CONECT    6    4    7    8   49                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18   47                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   29                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   19   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34   44                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   32   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   16   10   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    6   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    4   54   55                                             
CONECT   54   53                                                            
CONECT   55   53    2   56   57                                             
CONECT   56   55                                                            
CONECT   57   55   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61   66   67                                             
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   60                                                       
CONECT   67   60    2                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₂

Average Molecular Weight

706.87

Monoisotopic Molecular Weight

706.392827308

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@]([H])(O)C[C@@]([H])(O[C@]6([H])OC[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]6([H])O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)C1(CCC(=C)CO1)O2

InChI Identifier

InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38?/m0/s1

InChI Key

URTQATADKAKTAX-PQFOWHQUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.49	ChemAxon
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	178.76 m³·mol⁻¹	ChemAxon
Polarizability	77.03 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52563669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90471987

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

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for Desglucoruscin (HMDB0341310)

MOL for HMDB0341310 (Desglucoruscin)

3D MOL for HMDB0341310 (Desglucoruscin)

3D SDF for HMDB0341310 (Desglucoruscin)

3D-SDF for HMDB0341310 (Desglucoruscin)

PDB for HMDB0341310 (Desglucoruscin)

3D PDB for HMDB0341310 (Desglucoruscin)

SMILES for HMDB0341310 (Desglucoruscin)

INCHI for HMDB0341310 (Desglucoruscin)

Structure for HMDB0341310 (Desglucoruscin)

3D Structure for HMDB0341310 (Desglucoruscin)

Predicted Kovats Retention Indices