NP-MRD: Showing NP-Card for (1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid (NP0157679)

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Record Information

Version

2.0

Created at

2022-09-02 15:07:24 UTC

Updated at

2022-09-02 15:07:24 UTC

NP-MRD ID

NP0157679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid

Description

24-Hydroxychiisanogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid is found in Eleutherococcus divaricatus. (1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid was first documented in 2000 (PMID: 10866154). Based on a literature review very few articles have been published on 24-Hydroxychiisanogenin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217072D          

 36 40  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022217072D          

 36 40  0  0  1  0            999 V2000
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    2.5760   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4783   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -0.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4315   -0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7053   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  6  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  5 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0157679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](C[C@H]4OC(=O)C[C@@H](O)[C@@]5(C)[C@@H](CC[C@]3(C)[C@H]45)C(=C)CO)[C@@H]12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-16(2)18-7-10-30(26(34)35)12-11-27(4)20(24(18)30)13-21-25-28(27,5)9-8-19(17(3)15-31)29(25,6)22(32)14-23(33)36-21/h18-22,24-25,31-32H,1,3,7-15H2,2,4-6H3,(H,34,35)/t18-,19-,20+,21+,22+,24+,25-,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
UCJXVFRGIUDXAB-YQIBJACNSA-N

> <FORMULA>
C30H44O6

> <MOLECULAR_WEIGHT>
500.676

> <EXACT_MASS>
500.313789137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.736448145183545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.8109415826666657

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.409748689463882

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.466892809587854

> <JCHEM_PKA_STRONGEST_BASIC>
-1.969329395304765

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
135.7175

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.755  -1.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.759  -2.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.278  -3.979   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.282  -5.153   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.244  -2.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.193  -3.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.308  -3.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.757  -1.558   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.808  -2.684   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.294  -0.433   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.155   1.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.655   1.388   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.706   0.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   0.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.952   1.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.301   3.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.766   3.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.183   4.614   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.464   1.664   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.653   0.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.258  -0.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.421  -1.526   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.128  -3.038   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.876  -1.023   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.809  -1.989   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.308  -2.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.257  -1.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.760  -2.667   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.716   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.253   2.420   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.820   3.852   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.296   1.288   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.062  -0.234   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.539  -0.671   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.726  -1.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.183  -1.498   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11   35                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   14   22   25                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   13    8   28                                             
CONECT   28   27                                                            
CONECT   29   11   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    5   10   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₆

Average Mass

500.6760 Da

Monoisotopic Mass

500.31379 Da

IUPAC Name

(1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](C[C@H]4OC(=O)C[C@@H](O)[C@@]5(C)[C@@H](CC[C@]3(C)[C@H]45)C(=C)CO)[C@@H]12)C(O)=O

InChI Identifier

InChI=1S/C30H44O6/c1-16(2)18-7-10-30(26(34)35)12-11-27(4)20(24(18)30)13-21-25-28(27,5)9-8-19(17(3)15-31)29(25,6)22(32)14-23(33)36-21/h18-22,24-25,31-32H,1,3,7-15H2,2,4-6H3,(H,34,35)/t18-,19-,20+,21+,22+,24+,25-,27+,28+,29+,30-/m0/s1

InChI Key

UCJXVFRGIUDXAB-YQIBJACNSA-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
Acanthopanax divaricatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.98	ALOGPS
logP	3.81	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.72 m³·mol⁻¹	ChemAxon
Polarizability	55.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

C00032621

Chemspider ID

8776851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10601478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oh OJ, Chang SY, Yook CS, Yang KS, Park SY, Nohara T: Two 3,4-seco-lupane triterpenes from leaves of Acanthopanax divaricatus var. albeofructus. Chem Pharm Bull (Tokyo). 2000 Jun;48(6):879-81. doi: 10.1248/cpb.48.879. [PubMed:10866154 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid (NP0157679)

MOL for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

3D MOL for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

3D SDF for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

3D-SDF for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

PDB for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

3D PDB for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

SMILES for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

INCHI for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

Structure for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)

3D Structure for NP0157679 ((1r,2r,5s,8r,9r,10r,12r,16r,17s,18s,21s)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.0²,¹⁰.0⁵,⁹.0¹⁷,²¹]henicosane-5-carboxylic acid)