NP-MRD: Showing NP-Card for (2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate (NP0293681)

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Record Information

Version

2.0

Created at

2022-09-10 01:49:04 UTC

Updated at

2022-09-10 01:49:04 UTC

NP-MRD ID

NP0293681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate

Description

Trehangelin belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. (2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate is found in Polymorphospora rubra. (2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate was first documented in 2013 (PMID: 23591606). Based on a literature review a small amount of articles have been published on Trehangelin (PMID: 32620362) (PMID: 31787724) (PMID: 35322208) (PMID: 27311629).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203492D          

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M  END

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  Mrv1652309102203492D          

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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  1  0  0  0
 15 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0293681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C(\C)=C\C)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O13/c1-5-9(3)19(29)33-18-13(25)11(7-23)31-22(16(18)28)34-17-12(8-24)32-21(15(27)14(17)26)35-20(30)10(4)6-2/h5-6,11-18,21-28H,7-8H2,1-4H3/b9-5+,10-6+/t11-,12-,13-,14-,15-,16-,17-,18+,21-,22-/m1/s1

> <INCHI_KEY>
OTULWMXLCWGWNJ-HVMOYWOSSA-N

> <FORMULA>
C22H34O13

> <MOLECULAR_WEIGHT>
506.501

> <EXACT_MASS>
506.199941155

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.93433775553646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
-0.27750039433333196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49831827128984

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.954787759657869

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811030462723647

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
115.9963

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   17   33                                                  
CONECT   33   32                                                            
CONECT   34   15    8   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₁₃

Average Mass

506.5010 Da

Monoisotopic Mass

506.19994 Da

IUPAC Name

(2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-2-methylbut-2-enoate

Traditional Name

(2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C(\C)=C\C)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C22H34O13/c1-5-9(3)19(29)33-18-13(25)11(7-23)31-22(16(18)28)34-17-12(8-24)32-21(15(27)14(17)26)35-20(30)10(4)6-2/h5-6,11-18,21-28H,7-8H2,1-4H3/b9-5+,10-6+/t11-,12-,13-,14-,15-,16-,17-,18+,21-,22-/m1/s1

InChI Key

OTULWMXLCWGWNJ-HVMOYWOSSA-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
Polymorphospora rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.28	ChemAxon
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	116 m³·mol⁻¹	ChemAxon
Polarizability	49.93 Å³	ChemAxon
Number of Rings	2	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

132599844

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakashima T, Okuyama R, Kamiya Y, Matsumoto A, Iwatsuki M, Inahashi Y, Yamaji K, Takahashi Y, Omura S: Trehangelins A, B and C, novel photo-oxidative hemolysis inhibitors produced by an endophytic actinomycete, Polymorphospora rubra K07-0510. J Antibiot (Tokyo). 2013 Jun;66(6):311-7. doi: 10.1038/ja.2013.17. Epub 2013 Apr 17. [PubMed:23591606 ]
Ishikawa H, Ino S, Nakashima T, Matsuo H, Takahashi Y, Kohda C, Omura S, Iyoda M, Tanaka K: Oral administration of trehangelin-A alleviates metabolic disorders caused by a high-fat diet through improvement of lipid metabolism and restored beneficial microbiota. Obes Res Clin Pract. 2020 Jul - Aug;14(4):360-367. doi: 10.1016/j.orcp.2020.06.004. Epub 2020 Jul 1. [PubMed:32620362 ]
Ishikawa H, Ino S, Nakashima T, Matsuo H, Takahashi Y, Kohda C, Omura S, Tanaka K: Improvement Effects of Trehangelin A on High-Fat Diet Causing Metabolic Clinical Conditions. Biol Pharm Bull. 2019;42(12):2095-2101. doi: 10.1248/bpb.b19-00668. [PubMed:31787724 ]
Lu S, Harunari E, Oku N, Igarashi Y: Trehangelin E, a bisacyl trehalose with plant growth promoting activity from a rare actinomycete Polymorphospora sp. RD064483. J Antibiot (Tokyo). 2022 May;75(5):296-300. doi: 10.1038/s41429-022-00519-5. Epub 2022 Mar 23. [PubMed:35322208 ]
Inahashi Y, Shiraishi T, Palm K, Takahashi Y, Omura S, Kuzuyama T, Nakashima T: Biosynthesis of Trehangelin in Polymorphospora rubra K07-0510: Identification of Metabolic Pathway to Angelyl-CoA. Chembiochem. 2016 Aug 3;17(15):1442-7. doi: 10.1002/cbic.201600208. Epub 2016 Jun 17. [PubMed:27311629 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate (NP0293681)

MOL for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

PDB for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

Structure for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0293681 ((2r,3r,4s,5r,6r)-2-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-2-methylbut-2-enoyl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-2-methylbut-2-enoate)