Showing metabocard for lanosteryl oleate (MMDBc0033025)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:31:36 UTC
Update Date2022-08-31 22:20:50 UTC
Metabolite IDMMDBc0033025
Metabolite Identification
Common Namelanosteryl oleate
Descriptionlanosteryl oleate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. lanosteryl oleate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560bdfde4400>


  Mrv0541 02241222242D          

 52 55  0  0  1  0            999 V2000
   -2.1733   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0279    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560bdfde4400>

Download
3D SDF for #<Metabolite:0x0000560bdfde4400>

  Mrv0541 02241222242D          

 52 55  0  0  1  0            999 V2000
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    2.1710    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3397   -8.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1975   -8.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145   -7.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -8.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
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 17  6  1  0  0  0  0
 17  5  1  0  0  0  0
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 45 36  1  0  0  0  0
 37 39  1  0  0  0  0
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 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033025

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]1(C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1

> <INCHI_KEY>
DKYFEOWQCCNWLB-GYZZQDEESA-N

> <FORMULA>
C48H82O2

> <MOLECULAR_WEIGHT>
691.1635

> <EXACT_MASS>
690.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
92.28944530549569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
11.04

> <JCHEM_LOGP>
15.154942096666668

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705895821048

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
218.4547

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanosteryl oleate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560bdfde4400>
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PDB for #<Metabolite:0x0000560bdfde4400>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.057  -0.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.406  -1.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.406  -3.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.416  -3.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.751  -1.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.416   0.734   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.052   1.518   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.254   0.734   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.254  -0.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.719  -1.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.589  -0.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.719   1.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.254   2.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.751  -0.006   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.069   1.967   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      -6.774  -3.886   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.416  -0.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.385   3.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.052  -1.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.052  -3.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.386   2.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.720   3.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.054   2.794   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.054   1.254   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.053   3.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.719   2.794   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.387   3.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.751  -3.082   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.751  -4.622   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -3.658  -5.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.057  -3.851   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.455  -5.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.254  -2.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.774  -5.426   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.495 -14.698   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.167 -15.476   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.445  -6.204   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.113  -6.188   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.455  -7.744   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.126  -8.522   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.135 -10.062   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.806 -10.840   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.815 -12.380   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.486 -13.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.172 -14.714   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.501 -15.492   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.839 -14.730   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.168 -15.508   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.506 -14.746   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.835 -15.524   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.174 -14.763   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.503 -15.541   0.000  0.00  0.00           C+0
CONECT    1    5    2                                                       
CONECT    2    1    3                                                       
CONECT    3   31    2   16                                                  
CONECT    4   20   28                                                       
CONECT    5   17   28   14    1                                             
CONECT    6   17    7                                                       
CONECT    7    8    6                                                       
CONECT    8    9   12    7   13                                             
CONECT    9    8   19   10   33                                             
CONECT   10    9   11                                                       
CONECT   11   12   10                                                       
CONECT   12    8   11   26   15                                             
CONECT   13    8                                                            
CONECT   14    5                                                            
CONECT   15   12                                                            
CONECT   16    3   34                                                       
CONECT   17    6    5   19                                                  
CONECT   18   26                                                            
CONECT   19    9   17   20                                                  
CONECT   20   19    4                                                       
CONECT   21   25   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   12   18   25                                                  
CONECT   27   23                                                            
CONECT   28    5   31    4   29                                             
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   28    3   30   32                                             
CONECT   32   31                                                            
CONECT   33    9                                                            
CONECT   34   16   37   38                                                  
CONECT   35   44   36                                                       
CONECT   36   35   45                                                       
CONECT   37   34   39                                                       
CONECT   38   34                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   35   43                                                       
CONECT   45   36   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

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3D PDB for #<Metabolite:0x0000560bdfde4400>
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SMILES for #<Metabolite:0x0000560bdfde4400>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]1(C)CC3
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INCHI for #<Metabolite:0x0000560bdfde4400>
InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1
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Synonyms
ValueSource
Lanosteryl oleic acidGenerator
Lanosta-8,24-dien-3&beta;-yl (9Z)-octadec-9-enoateMetaCyc
Lanosta-8,24-dien-3&beta;-yl (9Z)-octadec-9-enoic acidGenerator
Molecular FormulaC48H82O2
Average Mass691.1635
Monoisotopic Mass690.631481868
IUPAC Name(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl (9Z)-octadec-9-enoate
Traditional Namelanosteryl oleate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]1(C)CC3
InChI Identifier
InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1
InChI KeyDKYFEOWQCCNWLB-GYZZQDEESA-N