MiMeDB: Showing metabocard for zymosteryl oleate (MMDBc0033027)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:31:41 UTC

Update Date

2022-08-31 22:20:54 UTC

Metabolite ID

MMDBc0033027

Metabolite Identification

Common Name

zymosteryl oleate

Description

zymosteryl oleate belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. zymosteryl oleate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222252D          

 50 53  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4228   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5789    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5086    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -7.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -8.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -4.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -6.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -7.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -7.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -8.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -7.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -8.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 20  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 30 17  1  0  0  0  0
 17 21  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5 22  1  6  0  0  0
  3 23  1  1  0  0  0
 29 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 42 33  1  0  0  0  0
 33 34  2  0  0  0  0
 43 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
M  END


  Mrv0541 02241222252D          

 50 53  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4228   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5789    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5086    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -7.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -8.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -4.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -6.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -7.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -7.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -8.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -7.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -8.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 20  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 30 17  1  0  0  0  0
 17 21  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5 22  1  6  0  0  0
  3 23  1  1  0  0  0
 29 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 42 33  1  0  0  0  0
 33 34  2  0  0  0  0
 43 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033027

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1

> <INCHI_KEY>
UQDRGTMESOOVKB-LBIJMCEOSA-N

> <FORMULA>
C45H76O2

> <MOLECULAR_WEIGHT>
649.0837

> <EXACT_MASS>
648.584531676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.90994060440039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-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>
10.74

> <JCHEM_LOGP>
14.111921300333332

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041520418194966

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zymosteryl oleate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -6.389  -0.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.738  -1.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.738  -3.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.389  -3.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.084  -3.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.749  -3.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.386  -3.087   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.386  -1.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.749  -0.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.084  -1.520   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.749   0.728   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.386   1.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.081   0.728   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.081  -0.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.384  -1.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.255  -0.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.384   1.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.081   2.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.084  -0.012   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -1.081  -2.332   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.733   1.961   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.088  -4.540   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -9.106  -3.890   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.052   2.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.385   3.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.719   2.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.719   1.248   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.053   3.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.718   3.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.384   2.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.949   3.558   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.106  -5.430   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.827 -14.702   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.498 -15.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.777  -6.208   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.444  -6.192   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.786  -7.748   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.457  -8.527   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.467 -10.066   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.138 -10.844   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.147 -12.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.818 -13.162   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.160 -14.718   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.169 -15.497   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.507 -14.735   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.836 -15.513   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.175 -14.751   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.504 -15.528   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.842 -14.767   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.171 -15.545   0.000  0.00  0.00           C+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    2   23                                                  
CONECT    4    5    3                                                       
CONECT    5   10    4    6   22                                             
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8   14    9    7                                                  
CONECT    9   11   10    8                                                  
CONECT   10    9    5   19    1                                             
CONECT   11    9   12                                                       
CONECT   12   13   11                                                       
CONECT   13   14   17   12   18                                             
CONECT   14   13    8   15   20                                             
CONECT   15   14   16                                                       
CONECT   16   17   15                                                       
CONECT   17   13   16   30   21                                             
CONECT   18   13                                                            
CONECT   19   10                                                            
CONECT   20   14                                                            
CONECT   21   17                                                            
CONECT   22    5                                                            
CONECT   23    3   32                                                       
CONECT   24   29   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   17   29   31                                                  
CONECT   31   30                                                            
CONECT   32   23   35   36                                                  
CONECT   33   42   34                                                       
CONECT   34   33   43                                                       
CONECT   35   32   37                                                       
CONECT   36   32                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   33   41                                                       
CONECT   43   34   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

Synonyms

Value	Source
Zymosteryl oleic acid	Generator

Molecular Formula

C₄₅H₇₆O₂

Average Mass

649.0837

Monoisotopic Mass

648.584531676

IUPAC Name

(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-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 Name

zymosteryl oleate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1

InChI Key

UQDRGTMESOOVKB-LBIJMCEOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Steroid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

zymosterol ester (CHEBI:52384 )
Steryl esters (LMST01020034 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	10.74	ALOGPS
logP	14.11	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	205.11 m³·mol⁻¹	ChemAxon
Polarizability	85.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0145019000-a25d7d2b9d080cb0b98d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-3379041000-53d080d86e1c78a9f2c5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01di-5369080000-2f47f4b8d0de1cdaceb5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0024009000-ef406f7cc74bbf00ec5b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0049103000-b1bd908d5a4c144afe0b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lu-2029000000-f3a855d465f341945865	2016-09-12	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

25271593

PDB ID

Not Available

ChEBI ID

52384

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Zweytick D, Leitner E, Kohlwein SD, Yu C, Rothblatt J, Daum G: Contribution of Are1p and Are2p to steryl ester synthesis in the yeast Saccharomyces cerevisiae. Eur J Biochem. 2000 Feb;267(4):1075-82. doi: 10.1046/j.1432-1327.2000.01103.x. [PubMed:10672016 ]
Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]

Showing metabocard for zymosteryl oleate (MMDBc0033027)

MOL for #<Metabolite:0x000055c79c2ce480>

3D MOL for #<Metabolite:0x000055c79c2ce480>

3D SDF for #<Metabolite:0x000055c79c2ce480>

3D-SDF for #<Metabolite:0x000055c79c2ce480>

PDB for #<Metabolite:0x000055c79c2ce480>

3D PDB for #<Metabolite:0x000055c79c2ce480>

SMILES for #<Metabolite:0x000055c79c2ce480>

INCHI for #<Metabolite:0x000055c79c2ce480>

Structure for #<Metabolite:0x000055c79c2ce480>

3D Structure for #<Metabolite:0x000055c79c2ce480>