NP-MRD: Showing NP-Card for 3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid (NP0203840)

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Record Information

Version

2.0

Created at

2022-09-04 23:24:00 UTC

Updated at

2022-09-04 23:24:00 UTC

NP-MRD ID

NP0203840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid

Description

3-Hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. 3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid is found in Phaeolepiota aurea. Based on a literature review very few articles have been published on 3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052201242D          

 69 68  0  0  0  0            999 V2000
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052201242D          

 69 68  0  0  0  0            999 V2000
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)(O)C(O)COC(=O)CC(C)(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H104O13/c1-43(2)22-14-27-49(5,61)29-17-31-51(7,63)33-19-35-53(9,65)37-21-38-54(10,66)36-20-34-52(8,64)32-18-30-50(6,62)28-15-25-44(3)23-13-24-45(4)26-16-39-56(12,68)46(57)42-69-48(60)41-55(11,67)40-47(58)59/h22-23,26,46,57,61-68H,13-21,24-25,27-42H2,1-12H3,(H,58,59)

> <INCHI_KEY>
MPAUMIBHMNYNRN-UHFFFAOYSA-N

> <FORMULA>
C56H104O13

> <MOLECULAR_WEIGHT>
985.435

> <EXACT_MASS>
984.747693409

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
117.69091351065902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid

> <JCHEM_LOGP>
7.864260917000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.141983307155467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753201917424702

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2961481593862846

> <JCHEM_POLAR_SURFACE_AREA>
245.66999999999996

> <JCHEM_REFRACTIVITY>
279.81960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.546  19.442   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      35.214  17.902   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      33.110  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.800  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.260  17.544   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.260  14.464   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.306  14.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.974  12.567   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.870  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.560  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.020  12.209   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.020   9.129   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.066   8.772   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.734   7.232   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.630   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.320   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.780   6.875   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.780   3.795   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.080  -5.335   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.540  -8.002   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.770  -9.336   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.770  -9.336   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.540 -10.669   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.104 -12.773   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.564 -11.233   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.000 -13.337   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.770 -14.670   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.000 -16.004   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.310 -14.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoate	Generator

Chemical Formula

C₅₆H₁₀₄O₁₃

Average Mass

985.4350 Da

Monoisotopic Mass

984.74769 Da

IUPAC Name

3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid

Traditional Name

3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)(O)C(O)COC(=O)CC(C)(O)CC(O)=O

InChI Identifier

InChI=1S/C56H104O13/c1-43(2)22-14-27-49(5,61)29-17-31-51(7,63)33-19-35-53(9,65)37-21-38-54(10,66)36-20-34-52(8,64)32-18-30-50(6,62)28-15-25-44(3)23-13-24-45(4)26-16-39-56(12,68)46(57)42-69-48(60)41-55(11,67)40-47(58)59/h22-23,26,46,57,61-68H,13-21,24-25,27-42H2,1-12H3,(H,58,59)

InChI Key

MPAUMIBHMNYNRN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phaeolepiota aurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyterpenoids

Direct Parent

Polyterpenoids

Alternative Parents

Substituents

Polyterpenoid
Fatty alcohol
Branched fatty acid
Fatty acid ester
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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
logP	7.86	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	245.67 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	279.82 m³·mol⁻¹	ChemAxon
Polarizability	117.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76524554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid (NP0203840)

MOL for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

3D MOL for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

3D SDF for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

3D-SDF for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

PDB for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

3D PDB for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

SMILES for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

INCHI for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

Structure for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)

3D Structure for NP0203840 (3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trien-1-yl)oxy]-5-oxopentanoic acid)