NP-MRD: Showing NP-Card for 3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid (NP0221762)

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Record Information

Version

1.0

Created at

2022-09-05 23:25:16 UTC

Updated at

2022-09-05 23:25:16 UTC

NP-MRD ID

NP0221762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid

Description

Gymnopilin A-11 belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. 3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid is found in Phaeolepiota aurea. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on Gymnopilin A-11 (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201252D          

 75 74  0  0  1  0            999 V2000
   23.9250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062201252D          

 75 74  0  0  1  0            999 V2000
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)[C@H](O)COC(=O)CC(C)(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H114O14/c1-47(2)24-15-29-53(5,66)31-18-33-55(7,68)35-20-37-57(9,70)39-22-41-59(11,72)42-23-40-58(10,71)38-21-36-56(8,69)34-19-32-54(6,67)30-16-27-48(3)25-14-26-49(4)28-17-43-61(13,74)50(62)46-75-52(65)45-60(12,73)44-51(63)64/h24-25,28,50,62,66-74H,14-23,26-27,29-46H2,1-13H3,(H,63,64)/b48-25+,49-28+/t50-,53?,54?,55?,56?,57?,58?,59?,60?,61?/m1/s1

> <INCHI_KEY>
KQIRIQJSMCHCHB-ZRFWGTCCSA-N

> <FORMULA>
C61H114O14

> <MOLECULAR_WEIGHT>
1071.569

> <EXACT_MASS>
1070.820858351

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
189

> <JCHEM_AVERAGE_POLARIZABILITY>
128.91383764559916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid

> <JCHEM_LOGP>
8.536393718333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.141983307155467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753201917424703

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29614815904161984

> <JCHEM_POLAR_SURFACE_AREA>
265.9

> <JCHEM_REFRACTIVITY>
304.5312999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      44.660  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.120  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.350  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.350  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.040  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.500  22.879   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      38.500  19.799   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.546  19.442   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.214  17.902   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      33.110  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.800  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.260  17.544   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.260  14.464   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.306  14.107   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.974  12.567   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.870  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.560  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.020  12.209   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.020   9.129   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.066   8.772   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.734   7.232   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.630   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.320   5.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.780   6.875   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.780   3.795   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.080  -5.335   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.540  -8.002   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.770  -9.336   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.770  -9.336   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.540 -10.669   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.104 -12.773   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       0.564 -11.233   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       0.000 -13.337   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.770 -14.670   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       0.000 -16.004   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.310 -14.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₁₁₄O₁₄

Average Mass

1071.5690 Da

Monoisotopic Mass

1070.82086 Da

IUPAC Name

3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid

Traditional Name

3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)[C@H](O)COC(=O)CC(C)(O)CC(O)=O

InChI Identifier

InChI=1S/C61H114O14/c1-47(2)24-15-29-53(5,66)31-18-33-55(7,68)35-20-37-57(9,70)39-22-41-59(11,72)42-23-40-58(10,71)38-21-36-56(8,69)34-19-32-54(6,67)30-16-27-48(3)25-14-26-49(4)28-17-43-61(13,74)50(62)46-75-52(65)45-60(12,73)44-51(63)64/h24-25,28,50,62,66-74H,14-23,26-27,29-46H2,1-13H3,(H,63,64)/b48-25+,49-28+/t50-,53?,54?,55?,56?,57?,58?,59?,60?,61?/m1/s1

InChI Key

KQIRIQJSMCHCHB-ZRFWGTCCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phaeolepiota aurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyterpenoids

Direct Parent

Polyterpenoids

Alternative Parents

Substituents

Polyterpenoid
Fatty alcohol
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Fatty acid ester
Branched fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	8.54	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	265.9 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	304.53 m³·mol⁻¹	ChemAxon
Polarizability	128.91 Å³	ChemAxon
Number of Rings	0	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

78445195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
LOTUS database [Link]

Showing NP-Card for 3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid (NP0221762)

MOL for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

3D MOL for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

3D SDF for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

3D-SDF for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

PDB for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

3D PDB for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

SMILES for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

INCHI for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

Structure for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)

3D Structure for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)