NP-MRD: Showing NP-Card for (2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid (NP0194934)

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Record Information

Version

1.0

Created at

2022-09-04 12:42:05 UTC

Updated at

2022-09-04 12:42:05 UTC

NP-MRD ID

NP0194934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid

Description

(20S)-3beta-Acetoxylupa-29-oic acid, also known as (20S)-3β-acetoxylupa-29-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid is found in Dendrophthoe falcata. It was first documented in 2022 (PMID: 35816513). Based on a literature review a significant number of articles have been published on (20S)-3beta-Acetoxylupa-29-oic acid (PMID: 35974250) (PMID: 35723322) (PMID: 35695047) (PMID: 35670757).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214422D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042214422D          

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    0.1312    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2276   -1.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5608   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  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
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 10 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O4/c1-19(27(34)35)21-11-14-29(5)17-18-31(7)22(26(21)29)9-10-24-30(6)15-13-25(36-20(2)33)28(3,4)23(30)12-16-32(24,31)8/h19,21-26H,9-18H2,1-8H3,(H,34,35)/t19-,21-,22+,23-,24+,25-,26+,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
XNJAMPWVGPBWJX-UPMILAHOSA-N

> <FORMULA>
C32H52O4

> <MOLECULAR_WEIGHT>
500.764

> <EXACT_MASS>
500.386560154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.00480531380422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]propanoic acid

> <JCHEM_LOGP>
7.172543119333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.688286700447999

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778164390133

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
141.9736

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      11.064  -1.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.814  -0.505   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.354  -0.482   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.425  -2.008   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.047  -2.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.554  -3.056   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.211  -4.557   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.025  -2.603   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.469   3.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.724   3.655   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.987   2.951   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   19   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   18   13   33                                             
CONECT   33   32                                                            
CONECT   34   10    5   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
(20S)-3b-Acetoxylupa-29-Oate	Generator
(20S)-3b-Acetoxylupa-29-Oic acid	Generator
(20S)-3beta-Acetoxylupa-29-Oate	Generator
(20S)-3Β-acetoxylupa-29-Oate	Generator
(20S)-3Β-acetoxylupa-29-Oic acid	Generator

Chemical Formula

C₃₂H₅₂O₄

Average Mass

500.7640 Da

Monoisotopic Mass

500.38656 Da

IUPAC Name

(2S)-2-[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]propanoic acid

Traditional Name

(2S)-2-[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O

InChI Identifier

InChI=1S/C32H52O4/c1-19(27(34)35)21-11-14-29(5)17-18-31(7)22(26(21)29)9-10-24-30(6)15-13-25(36-20(2)33)28(3,4)23(30)12-16-32(24,31)8/h19,21-26H,9-18H2,1-8H3,(H,34,35)/t19-,21-,22+,23-,24+,25-,26+,29+,30-,31+,32+/m0/s1

InChI Key

XNJAMPWVGPBWJX-UPMILAHOSA-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
Dendrophthoe falcata	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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.17	ChemAxon
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.97 m³·mol⁻¹	ChemAxon
Polarizability	60 Å³	ChemAxon
Number of Rings	5	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

10205869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21588191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang Y, Wang C: Quantitative reactive cysteinome profiling reveals a functional link between ferroptosis and proteasome-mediated degradation. Cell Death Differ. 2023 Jan;30(1):125-136. doi: 10.1038/s41418-022-01050-8. Epub 2022 Aug 16. [PubMed:35974250 ]
Fu M, Liu Y, Wang G, Wang P, Zhang J, Chen C, Zhao M, Zhang S, Jiao J, Ouyang X, Yu Y, Wen B, He C, Wang J, Zhou D, Xiong X: A protein-protein interaction map reveals that the Coxiella burnetii effector CirB inhibits host proteasome activity. PLoS Pathog. 2022 Jul 11;18(7):e1010660. doi: 10.1371/journal.ppat.1010660. eCollection 2022 Jul. [PubMed:35816513 ]
Jo CS, Myung CH, Yoon YC, Ahn BH, Min JW, Seo WS, Lee DH, Kang HC, Heo YH, Choi H, Hong IK, Hwang JS: The Effect of Lactobacillus plantarum Extracellular Vesicles from Korean Women in Their 20s on Skin Aging. Curr Issues Mol Biol. 2022 Jan 21;44(2):526-540. doi: 10.3390/cimb44020036. [PubMed:35723322 ]
Marsden P, Sharma AA, Rotella JA: Review article: Clinical manifestations and outcomes of chronic nitrous oxide misuse: A systematic review. Emerg Med Australas. 2022 Aug;34(4):492-503. doi: 10.1111/1742-6723.13997. Epub 2022 Jun 13. [PubMed:35695047 ]
Scandola S, Mehta D, Li Q, Rodriguez Gallo MC, Castillo B, Uhrig RG: Multi-omic analysis shows REVEILLE clock genes are involved in carbohydrate metabolism and proteasome function. Plant Physiol. 2022 Sep 28;190(2):1005-1023. doi: 10.1093/plphys/kiac269. [PubMed:35670757 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid (NP0194934)

MOL for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

3D MOL for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

3D SDF for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

3D-SDF for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

PDB for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

3D PDB for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

SMILES for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

INCHI for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

Structure for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)

3D Structure for NP0194934 ((2s)-2-[(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(acetyloxy)-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid)