Np mrd loader

Showing NP-Card for Rosmic acid (NP0337551)

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Record Information
Version2.0
Created at2024-09-11 11:20:52 UTC
Updated at2024-09-11 11:20:53 UTC
NP-MRD IDNP0337551
Secondary Accession NumbersNone
Natural Product Identification
Common NameRosmic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337551 (Rosmic acid)


  Mrv2104 05262313532D          

 28 30  0  0  0  0            999 V2000
   -2.8559    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
Download

3D MOL for NP0337551 (Rosmic acid)

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3D SDF for NP0337551 (Rosmic acid)

  Mrv2104 05262313532D          

 28 30  0  0  0  0            999 V2000
   -2.8559    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(=C/C1=C(C(O)=O)C23CCCC(C)(C)C2C(OC3=O)C1=O)\C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-

> <INCHI_KEY>
CAXSJVGHYYBJKT-LUAWRHEFNA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.310568261993936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(1Z)-3-methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0^{1,6}]dodec-9-ene-10-carboxylic acid

> <JCHEM_LOGP>
3.339321298333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.69112363009756

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.299260578413282

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7031605695178955

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
99.56949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-[(1Z)-2-isopropyl-3-methoxy-3-oxoprop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0^{1,6}]dodec-9-ene-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337551 (Rosmic acid)
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PDB for NP0337551 (Rosmic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.331   0.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.331  -1.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.999  -2.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.669  -1.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.669   0.201   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.999   0.969   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.337  -2.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.008  -1.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.008   0.201   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.337   0.969   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.669   1.742   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.327   0.972   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.661   0.201   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.996   0.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.661  -1.339   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.327  -2.109   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.996  -2.109   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.331  -1.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.331   0.201   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.996   2.512   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.008  -2.879   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.337  -0.568   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.769  -3.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.601  -3.597   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.067   3.230   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.337   2.509   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.426   3.597   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.003   3.279   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   11                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   22                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   12                                                  
CONECT   10    5    9   26                                                  
CONECT   11    5   22   25                                                  
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   19   20                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21    8                                                            
CONECT   22    7   11                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25   11                                                            
CONECT   26   10   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

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3D PDB for NP0337551 (Rosmic acid)
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SMILES for NP0337551 (Rosmic acid)
COC(=O)C(=C/C1=C(C(O)=O)C23CCCC(C)(C)C2C(OC3=O)C1=O)\C(C)C
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INCHI for NP0337551 (Rosmic acid)
InChI=1/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-
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SynonymsNot Available
Chemical FormulaC21H26O7
Average Mass390.4320 Da
Monoisotopic Mass390.16785 Da
IUPAC Name9-[(1Z)-3-methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0^{1,6}]dodec-9-ene-10-carboxylic acid
Traditional Name9-[(1Z)-2-isopropyl-3-methoxy-3-oxoprop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0^{1,6}]dodec-9-ene-10-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C(=C/C1=C(C(O)=O)C23CCCC(C)(C)C2C(OC3=O)C1=O)\C(C)C
InChI Identifier
InChI=1/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-
InChI KeyCAXSJVGHYYBJKT-LUAWRHEFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.34ChemAxon
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area106.97 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.57 m³·mol⁻¹ChemAxon
Polarizability39.31 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available