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Showing NP-Card for Morisecoiridoic acid B (NP0352984)

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Record Information
Version2.0
Created at2026-02-16 12:57:39 UTC
Updated at2026-02-16 16:01:21 UTC
NP-MRD IDNP0352984
Natural Product DOIhttps://doi.org/10.57994/7296
Secondary Accession NumbersNone
Natural Product Identification
Common NameMorisecoiridoic acid B
Description Morisecoiridoic acid B was first documented in 2020 (PMID: 32852949).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0352984 (Morisecoiridoic acid B)


  Mrv2104 03172310102D          

 23 23  0  0  1  0            999 V2000
    0.2819   -0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -1.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0396   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8519   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6481   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2255   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 13  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
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3D MOL for NP0352984 (Morisecoiridoic acid B)

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3D SDF for NP0352984 (Morisecoiridoic acid B)

  Mrv2104 03172310102D          

 23 23  0  0  1  0            999 V2000
    0.2819   -0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -1.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0396   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8519   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6481   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2255   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 13  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1([C@H](CO)C(=O)OC)[C@H](O)C[C@](C)(OC(C)=O)[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O8/c1-6(15)21-13(2)4-8(16)9(10(13)11(17)18)7(5-14)12(19)20-3/h7-10,14,16H,4-5H2,1-3H3,(H,17,18)/t7-,8+,9-,10+,13-/m0/s1

> <INCHI_KEY>
QCERGTXXLQOMSH-VNCLEBCXSA-N

> <FORMULA>
C13H20O8

> <MOLECULAR_WEIGHT>
304.295

> <EXACT_MASS>
304.115817604

$$$$

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3D-SDF for NP0352984 (Morisecoiridoic acid B)
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PDB for NP0352984 (Morisecoiridoic acid B)
HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  H   UNK     0       0.526  -1.173   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.607  -2.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941  -0.401   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.274   0.369   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.274  -2.711   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.274  -4.251   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.608  -1.941   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.942  -2.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.446  -4.242   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.590  -5.273   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.060  -4.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.830  -3.229   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.076  -4.134   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.861  -2.084   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.367  -2.404   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.843  -3.869   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.398  -1.260   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.800  -2.084   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -2.288  -1.686   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -1.120  -0.578   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.024   0.453   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.585  -0.102   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   19                                             
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

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3D PDB for NP0352984 (Morisecoiridoic acid B)
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SMILES for NP0352984 (Morisecoiridoic acid B)
[H][C@]1([C@H](CO)C(=O)OC)[C@H](O)C[C@](C)(OC(C)=O)[C@@]1([H])C(O)=O
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INCHI for NP0352984 (Morisecoiridoic acid B)
InChI=1S/C13H20O8/c1-6(15)21-13(2)4-8(16)9(10(13)11(17)18)7(5-14)12(19)20-3/h7-10,14,16H,4-5H2,1-3H3,(H,17,18)/t7-,8+,9-,10+,13-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H20O8
Average Mass304.2950 Da
Monoisotopic Mass304.11582 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]1([C@H](CO)C(=O)OC)[C@H](O)C[C@](C)(OC(C)=O)[C@@]1([H])C(O)=O
InChI Identifier
InChI=1S/C13H20O8/c1-6(15)21-13(2)4-8(16)9(10(13)11(17)18)7(5-14)12(19)20-3/h7-10,14,16H,4-5H2,1-3H3,(H,17,18)/t7-,8+,9-,10+,13-/m0/s1
InChI KeyQCERGTXXLQOMSH-VNCLEBCXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 800.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-16View Spectrum
1D NMR13C NMR Spectrum (1D, 200.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-16View Spectrum
Species
Species of Origin
Species NameSourceReference
Morinda asteroscepa
      Not 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
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.0c00447
  2. PMID: 32852949