NP-MRD: Showing NP-Card for Blumeatin B (NP0138712)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 18:32:44 UTC

Updated at

2022-06-29 18:32:44 UTC

NP-MRD ID

NP0138712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blumeatin B

Description

3,3',5-Trihydroxy-4',7-dimethoxyflavanone, also known as taxifolin 7,4'-dimethyl ether, belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 3,3',5-Trihydroxy-4',7-dimethoxyflavanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3,3',5-Trihydroxy-4',7-dimethoxyflavanone has been detected, but not quantified in, tea. Blumeatin B is found in Blumea balsamifera, Blumea fistulosa, Eupatorium capillifolium, Ageratina altissima and Iris potaninii. This could make 3,3',5-trihydroxy-4',7-dimethoxyflavanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.2730   -1.1019    1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -1.5634    1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249   -0.6453    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.6854    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.5549    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    2.9197    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    1.1252    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -0.2075    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.0738    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.5788    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.0504   -0.9405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7504   -0.2043   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.1153    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -0.3578    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.7008   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -0.9454   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -0.8348    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -0.7897   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -1.1288   -2.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.5438   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.5215   -1.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1784    1.8557   -2.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    2.0382   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    3.2407    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899   -0.3406    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.9466    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -0.6288    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    1.0829    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    3.2358    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -2.1148    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.4537   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    0.1492    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004   -0.2801    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -0.9388    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -1.6063    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985    0.1602    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2117   -3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.6300   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    2.0947   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.2415   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7 23  1  0
 23 24  2  0
 23 21  1  0
 21 22  1  0
 21 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
 11 12  1  0
 12 20  2  0
 20 18  1  0
 18 19  1  0
 18 15  2  0
 15 16  1  0
 16 17  1  0
 15 14  1  0
 14 13  2  0
  9  3  1  0
 13 12  1  0
  8  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
 21 39  1  1
 22 40  1  0
 11 31  1  6
  9 30  1  0
 20 38  1  0
 19 37  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 14 33  1  0
 13 32  1  0
M  END


  Mrv0541 05061309492D          

 24 26  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3

> <INCHI_KEY>
SVPNMFZMHPLGRR-UHFFFAOYSA-N

> <FORMULA>
C17H16O7

> <MOLECULAR_WEIGHT>
332.3047

> <EXACT_MASS>
332.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08242312594969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.108172379999999

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.074238231458743

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.473324581243974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9292704942413375

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
83.57350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4    8                                                       
CONECT    4    3   12                                                       
CONECT    5    8   10                                                       
CONECT    6    9   11                                                       
CONECT    7    9   13                                                       
CONECT    8    3    5   17                                                  
CONECT    9    6    7   22                                                  
CONECT   10    5   12   18                                                  
CONECT   11    6   14   19                                                  
CONECT   12    4   10   23                                                  
CONECT   13    7   14   24                                                  
CONECT   14   11   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17    8   16   24                                                  
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22    1    9                                                       
CONECT   23    2   12                                                       
CONECT   24   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-3,5,3'-Trihydroxy-7,4'-dimethoxyflavanone	HMDB
(S)-1,4,7,10,13,16-Hexaoxacyclooctadecane-2-methanol	HMDB
3',5-Dihydroxy-4',7-dimethoxydihydroflavonol	HMDB
Taxifolin 7,4'-dimethyl ether	HMDB

Chemical Formula

C₁₇H₁₆O₇

Average Mass

332.3047 Da

Monoisotopic Mass

332.08960 Da

IUPAC Name

3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

79995-67-8

SMILES

COC1=CC(O)=C2C(=O)C(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1

InChI Identifier

InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3

InChI Key

SVPNMFZMHPLGRR-UHFFFAOYSA-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

Species Name	Source	Reference
Blumea balsamifera	LOTUS Database	35616633
Blumea fistulosa	LOTUS Database	35616633
Eupatorium capillifolium	LOTUS Database	35616633
Eupatorium rugosum	LOTUS Database	35616633
Iris potaninii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavanone
Flavanonol
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromone
Methoxyphenol
Benzopyran
Chromane
1-benzopyran
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	1.95	ALOGPS
logP	2.11	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.57 m³·mol⁻¹	ChemAxon
Polarizability	33.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0037504

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016579

KNApSAcK ID

C00008582

Chemspider ID

9431045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11256019

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Blumeatin B (NP0138712)

MOL for NP0138712 (Blumeatin B)

3D MOL for NP0138712 (Blumeatin B)

3D SDF for NP0138712 (Blumeatin B)

3D-SDF for NP0138712 (Blumeatin B)

PDB for NP0138712 (Blumeatin B)

3D PDB for NP0138712 (Blumeatin B)

SMILES for NP0138712 (Blumeatin B)

INCHI for NP0138712 (Blumeatin B)

Structure for NP0138712 (Blumeatin B)

3D Structure for NP0138712 (Blumeatin B)