NP-MRD: Showing NP-Card for Peroxydehydrotumulosic acid (NP0139640)

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Record Information

Version

2.0

Created at

2022-06-29 20:03:42 UTC

Updated at

2022-06-29 20:03:42 UTC

NP-MRD ID

NP0139640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peroxydehydrotumulosic acid

Description

Peroxydehydrotumulosic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Peroxydehydrotumulosic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222032D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292222032D          

 37 41  0  0  1  0            999 V2000
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    6.3696    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -2.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166   -1.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  6  0  0  0
 21 29  1  6  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 17 31  1  0  0  0  0
 13 32  1  6  0  0  0
 12 33  1  1  0  0  0
 10 34  1  1  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@]2(C)[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C(C)(C)C33OOC21C=C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)/t20-,21-,23+,24+,27-,28-,29-,30?,31?/m1/s1

> <INCHI_KEY>
NWPSXIIQUKYLPR-BGOOFPDJSA-N

> <FORMULA>
C31H46O6

> <MOLECULAR_WEIGHT>
514.703

> <EXACT_MASS>
514.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.648966936410815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,4R,5R,6R,10R,13S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.0112255543333335

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.434415235633576

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.503892834060866

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852332714836777

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
142.69920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,4R,5R,6R,10R,13S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      20.491  -5.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.956  -5.214   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.076  -6.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.302  -3.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.183  -2.557   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.768  -3.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.114  -2.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.579  -2.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.925  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.669   0.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.616   1.702   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.222   1.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.413  -0.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.462  -1.759   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.946  -1.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.288  -0.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.607   1.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.681   2.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.948   2.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.648   1.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.620   0.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.597  -1.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.065  -0.878   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.487   0.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.092   2.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.808   2.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.220   3.565   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.947   0.610   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.795   1.176   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.962   1.621   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.349   1.430   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.971  -1.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.890   2.552   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.197   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.699  -3.428   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.353  -4.822   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.164  -3.297   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17   33                                             
CONECT   13   12    9   14   32                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   31                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25   30                                             
CONECT   21   20   16   22   29                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   21                                                            
CONECT   30   20   31                                                       
CONECT   31   30   17                                                       
CONECT   32   13                                                            
CONECT   33   12                                                            
CONECT   34   10                                                            
CONECT   35    8   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
Peroxydehydrotumulosate	Generator

Chemical Formula

C₃₁H₄₆O₆

Average Mass

514.7030 Da

Monoisotopic Mass

514.32944 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@]2(C)[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C(C)(C)C33OOC21C=C3)C(O)=O

InChI Identifier

InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)/t20-,21-,23+,24+,27-,28-,29-,30?,31?/m1/s1

InChI Key

NWPSXIIQUKYLPR-BGOOFPDJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Ergostane-skeleton
Cholane-skeleton
Steroid
Medium-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Ortho-dioxane
Cyclic alcohol
Dialkyl peroxide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047676

Chemspider ID

57256918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peroxydehydrotumulosic acid (NP0139640)

MOL for NP0139640 (Peroxydehydrotumulosic acid)

3D MOL for NP0139640 (Peroxydehydrotumulosic acid)

3D SDF for NP0139640 (Peroxydehydrotumulosic acid)

3D-SDF for NP0139640 (Peroxydehydrotumulosic acid)

PDB for NP0139640 (Peroxydehydrotumulosic acid)

3D PDB for NP0139640 (Peroxydehydrotumulosic acid)

SMILES for NP0139640 (Peroxydehydrotumulosic acid)

INCHI for NP0139640 (Peroxydehydrotumulosic acid)

Structure for NP0139640 (Peroxydehydrotumulosic acid)

3D Structure for NP0139640 (Peroxydehydrotumulosic acid)