NP-MRD: Showing NP-Card for sarmentosumin B (NP0036294)

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Record Information

Version

2.0

Created at

2021-06-20 19:30:18 UTC

Updated at

2021-06-30 00:07:52 UTC

NP-MRD ID

NP0036294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sarmentosumin B

Provided By

JEOL Database JEOL Logo

Description

Sarmentosumin B belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. sarmentosumin B is found in Piper sarmentosum. sarmentosumin B was first documented in 2011 (Pan, L., et al.). Based on a literature review very few articles have been published on Sarmentosumin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121303D          

 87 93  0  0  0  0            999 V2000
   -3.4281   -0.3903   -1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    0.1816   -2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.0344   -3.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0291    0.2010   -2.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9311   -0.0338   -3.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    1.0109   -4.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.7549   -5.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.5476   -6.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.5969   -5.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.3421   -4.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.5207   -2.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    1.7282   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    2.6213   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    3.4043   -0.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8960    4.7901   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    4.9553   -2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9015    4.0917   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
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 10 59  1  0
M  END


  Mrv1652306202121303D          

 87 93  0  0  0  0            999 V2000
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 10 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C1=C(O[H])C(=C2O[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C(=O)C2=C1O[H])C([H])([H])C1=C(O[H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C(O[H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-32-41(49)33(22-29-11-5-7-13-35(29)45)43-40(42(32)50)38(48)24-39(51-43)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1

> <INCHI_KEY>
JORUYFYWUGTBEB-KDXMTYKHSA-N

> <FORMULA>
C43H36O8

> <MOLECULAR_WEIGHT>
680.753

> <EXACT_MASS>
680.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.51082686087736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5,7-dihydroxy-6-{[2-hydroxy-5-({2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl}methyl)phenyl]methyl}-8-[(2-hydroxyphenyl)methyl]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
10.291588193333332

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.583024662320143

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.256407580724376

> <JCHEM_PKA_STRONGEST_BASIC>
-4.945930918940229

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
196.18129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarmentosumin B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.428  -0.390  -1.932  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.344   0.182  -2.039  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.472   0.034  -3.251  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.029   0.201  -2.801  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.931  -0.034  -3.958  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.636   1.011  -4.572  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.517   0.755  -5.626  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.702  -0.548  -6.084  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.006  -1.597  -5.489  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.128  -1.342  -4.435  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.141   1.521  -2.254  0.00  0.00           O+0
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HETATM   15  C   UNK     0       0.896   4.790  -0.948  0.00  0.00           C+0
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HETATM   24  C   UNK     0      -2.128   2.101   1.232  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.863   2.155   2.560  0.00  0.00           C+0
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HETATM   46  C   UNK     0      -0.789   0.494   5.325  0.00  0.00           C+0
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HETATM   48  O   UNK     0      -1.020   2.788   4.673  0.00  0.00           O+0
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HETATM   85  H   UNK     0      -0.071   0.753   6.096  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.530   2.872   5.512  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.045   0.160  -0.433  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   51    3    1                                                  
CONECT    3    2    4   52   53                                             
CONECT    4    3   11    5   54                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7   55                                                  
CONECT    7    6    8   56                                                  
CONECT    8    7    9   57                                                  
CONECT    9    8   10   58                                                  
CONECT   10    9    5   59                                                  
CONECT   11    4   12                                                       
CONECT   12   13   51   11                                                  
CONECT   13   14   12   22                                                  
CONECT   14   13   15   60   61                                             
CONECT   15   14   20   16                                                  
CONECT   16   17   15   62                                                  
CONECT   17   18   16   63                                                  
CONECT   18   19   17   64                                                  
CONECT   19   20   18   65                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20   66                                                       
CONECT   22   24   23   13                                                  
CONECT   23   22   67                                                       
CONECT   24   25   22   49                                                  
CONECT   25   24   26   68   69                                             
CONECT   26   25   47   27                                                  
CONECT   27   28   26   70                                                  
CONECT   28   45   27   29                                                  
CONECT   29   30   28   71   72                                             
CONECT   30   31   29   43                                                  
CONECT   31   30   32   73                                                  
CONECT   32   33   31   41                                                  
CONECT   33   32   34   74   75                                             
CONECT   34   35   33   39                                                  
CONECT   35   36   34   76                                                  
CONECT   36   35   37   77                                                  
CONECT   37   38   36   78                                                  
CONECT   38   39   37   79                                                  
CONECT   39   40   34   38                                                  
CONECT   40   39   80                                                       
CONECT   41   32   42   81                                                  
CONECT   42   43   41   82                                                  
CONECT   43   42   44   30                                                  
CONECT   44   43   83                                                       
CONECT   45   46   28   84                                                  
CONECT   46   47   45   85                                                  
CONECT   47   26   46   48                                                  
CONECT   48   47   86                                                       
CONECT   49   50   24   51                                                  
CONECT   50   49   87                                                       
CONECT   51    2   49   12                                                  
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   48                                                            
CONECT   87   50                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

RDKit          3D

87 93  0  0  0  0  0  0  0  0999 V2000
   -3.4281   -0.3903   -1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    0.1816   -2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.0344   -3.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    0.2010   -2.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9311   -0.0338   -3.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    1.0109   -4.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.7549   -5.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.5476   -6.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.5969   -5.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.3421   -4.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.5207   -2.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1159    3.4043   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    4.7901   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3827   -0.7421   -6.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7892    2.8553   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    3.4619    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    4.0917   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    6.3288   -3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    8.3304   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    8.0688   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    5.0076    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1418    1.1465    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8990   -0.2946   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -2.3567   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₆O₈

Average Mass

680.7530 Da

Monoisotopic Mass

680.24102 Da

IUPAC Name

(2S)-5,7-dihydroxy-6-{[2-hydroxy-5-({2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl}methyl)phenyl]methyl}-8-[(2-hydroxyphenyl)methyl]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

sarmentosumin B

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C1=C(O[H])C(=C2O[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C(=O)C2=C1O[H])C([H])([H])C1=C(O[H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C(O[H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-32-41(49)33(22-29-11-5-7-13-35(29)45)43-40(42(32)50)38(48)24-39(51-43)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1

InChI Key

JORUYFYWUGTBEB-KDXMTYKHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper sarmentosum	JEOL database	Pan, L., et al, J. Nat. Prod. 74, 2193 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Diphenylmethane
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diarylheptanoid (CHEBI:69676 )

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	5.89	ALOGPS
logP	10.29	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	6.26	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	196.18 m³·mol⁻¹	ChemAxon
Polarizability	70.51 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

26615691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56600475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pan, L., et al. (2011). Pan, L., et al, J. Nat. Prod. 74, 2193 (2011). J. Nat. Prod..

Showing NP-Card for sarmentosumin B (NP0036294)

MOL for NP0036294 (sarmentosumin B)

3D MOL for NP0036294 (sarmentosumin B)

3D SDF for NP0036294 (sarmentosumin B)

3D-SDF for NP0036294 (sarmentosumin B)

PDB for NP0036294 (sarmentosumin B)

3D PDB for NP0036294 (sarmentosumin B)

SMILES for NP0036294 (sarmentosumin B)

INCHI for NP0036294 (sarmentosumin B)

Structure for NP0036294 (sarmentosumin B)

3D Structure for NP0036294 (sarmentosumin B)