Showing metabocard for 3,4,11′,12′-tetrahydrospheroidene (MMDBc0003380)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:26:36 UTC
Update Date2022-08-31 06:20:50 UTC
Metabolite IDMMDBc0003380
Metabolite Identification
Common Name3,4,11′,12′-tetrahydrospheroidene
Description3,4,11',12'-Tetrahydrospheroidene belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, 3,4,11',12'-tetrahydrospheroidene is considered to be an isoprenoid. Based on a literature review very few articles have been published on 3,4,11',12'-Tetrahydrospheroidene.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c914040>


  Mrv1652305142123262D          

 54 53  0  0  0  0            999 V2000
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 19  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 20  2  0  0  0  0
 35  3  1  0  0  0  0
 35 21  2  0  0  0  0
 35 24  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  2  0  0  0  0
 36 25  1  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 37 26  2  0  0  0  0
 38  6  1  0  0  0  0
 38 27  2  0  0  0  0
 38 29  1  0  0  0  0
 39  7  1  0  0  0  0
 39 28  2  0  0  0  0
 39 30  1  0  0  0  0
 40  8  1  0  0  0  0
 40 31  2  0  0  0  0
 40 32  1  0  0  0  0
 41  9  1  0  0  0  0
 41 10  1  0  0  0  0
 41 33  1  0  0  0  0
 42 11  1  0  0  0  0
 42 41  1  0  0  0  0
 43 12  1  0  0  0  0
 44 13  1  0  0  0  0
 45 16  1  0  0  0  0
 46 18  1  0  0  0  0
 47 21  1  0  0  0  0
 48 22  1  0  0  0  0
 49 25  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
 52 28  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb4c914040>

Download
3D SDF for #<Metabolite:0x00007fdb4c914040>

  Mrv1652305142123262D          

 54 53  0  0  0  0            999 V2000
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 19  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 20  2  0  0  0  0
 35  3  1  0  0  0  0
 35 21  2  0  0  0  0
 35 24  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  2  0  0  0  0
 36 25  1  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 37 26  2  0  0  0  0
 38  6  1  0  0  0  0
 38 27  2  0  0  0  0
 38 29  1  0  0  0  0
 39  7  1  0  0  0  0
 39 28  2  0  0  0  0
 39 30  1  0  0  0  0
 40  8  1  0  0  0  0
 40 31  2  0  0  0  0
 40 32  1  0  0  0  0
 41  9  1  0  0  0  0
 41 10  1  0  0  0  0
 41 33  1  0  0  0  0
 42 11  1  0  0  0  0
 42 41  1  0  0  0  0
 43 12  1  0  0  0  0
 44 13  1  0  0  0  0
 45 16  1  0  0  0  0
 46 18  1  0  0  0  0
 47 21  1  0  0  0  0
 48 22  1  0  0  0  0
 49 25  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
 52 28  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003380

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CCCC(C)(C)OC)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,16,18,20-22,25-28,30-31H,14-15,17,19,23-24,29,32-33H2,1-11H3/b13-12+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

> <INCHI_KEY>
BISHVLROUFQUDS-LYYKGUCYSA-N

> <FORMULA>
C41H64O

> <MOLECULAR_WEIGHT>
572.962

> <EXACT_MASS>
572.495716681

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.70589795089441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,24,26-decaene

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
12.233266432666664

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140478719929324

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
201.3101

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,24,26-decaene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4c914040>
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PDB for #<Metabolite:0x00007fdb4c914040>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.620  -4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      13.860   5.335   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.780   8.002   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.160   5.335   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      13.090   9.336   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.550   4.001   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.240   2.667   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      22.330  14.670   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      17.710  12.003   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   41                                                            
CONECT   11   42                                                            
CONECT   12   13   21   43                                                  
CONECT   13   12   22   44                                                  
CONECT   14   20   23                                                       
CONECT   15   24   27                                                       
CONECT   16   25   28   45                                                  
CONECT   17   26   29                                                       
CONECT   18   30   31   46                                                  
CONECT   19   32   33                                                       
CONECT   20   14   34                                                       
CONECT   21   12   35   47                                                  
CONECT   22   13   36   48                                                  
CONECT   23   14   37                                                       
CONECT   24   15   35                                                       
CONECT   25   16   36   49                                                  
CONECT   26   17   37   50                                                  
CONECT   27   15   38   51                                                  
CONECT   28   16   39   52                                                  
CONECT   29   17   38                                                       
CONECT   30   18   39   53                                                  
CONECT   31   18   40   54                                                  
CONECT   32   19   40                                                       
CONECT   33   19   41                                                       
CONECT   34    1    2   20                                                  
CONECT   35    3   21   24                                                  
CONECT   36    4   22   25                                                  
CONECT   37    5   23   26                                                  
CONECT   38    6   27   29                                                  
CONECT   39    7   28   30                                                  
CONECT   40    8   31   32                                                  
CONECT   41    9   10   33   42                                             
CONECT   42   11   41                                                       
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

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3D PDB for #<Metabolite:0x00007fdb4c914040>
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SMILES for #<Metabolite:0x00007fdb4c914040>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CCCC(C)(C)OC)=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007fdb4c914040>
InChI=1S/C41H64O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,16,18,20-22,25-28,30-31H,14-15,17,19,23-24,29,32-33H2,1-11H3/b13-12+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
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SynonymsNot Available
Molecular FormulaC41H64O
Average Mass572.962
Monoisotopic Mass572.495716681
IUPAC Name(6E,10E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,24,26-decaene
Traditional Name(6E,10E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,24,26-decaene
CAS Registry NumberNot Available
SMILES
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CCCC(C)(C)OC)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C41H64O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,16,18,20-22,25-28,30-31H,14-15,17,19,23-24,29,32-33H2,1-11H3/b13-12+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
InChI KeyBISHVLROUFQUDS-LYYKGUCYSA-N