NP-MRD: Showing NP-Card for 1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene (NP0217094)

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Record Information

Version

2.0

Created at

2022-09-05 17:19:17 UTC

Updated at

2022-09-05 17:19:17 UTC

NP-MRD ID

NP0217094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

Description

1,3,3-Trimethyl-2-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. 1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene is found in Acacia acuminata, Acacia terminalis, Acca sellowiana, Aloe arborescens, Anisomorpha buprestoides, Aphanizomenon flos-aquae, Arnica montana, Astragalus falcatus, Averrhoa carambola, Azadirachta indica, Blakeslea trispora, Celastrus orbiculatus, Chlorella vulgaris, Citrus reticulata, Codonopsis clematidea, Corallina officinalis, Corbicula japonica, Crocus sativus, Cucurbita maxima, Desmarestia aculeata, Diospyros kaki, Elaeagnus angustifolia, Epicoccum nigrum, Eutreptiella gymnastica, Fontinalis antipyretica, Gnaphalium uliginosum, Halocynthia roretzi, Hippophae rhamnoides, Hofmeisteria schaffneri, Hydropuntia edulis, Ia io, Ipomoea batatas, Litsea acutivena, Lonicera japonica, Meretrix petechialis, Micromonas pusilla, Monarda fistulosa, Myriactis humilis, Mytilus edulis, Oscillatoria princeps, Palisota barteri, Panzerina lanata, Paralithodes brevipes, Patella vulgata, Pelagococcus subviridis, Peridinium bipes, Phaffia rhodozyma, Physalis lagascae, Planktothrix agardhii, Polyscias bracteata, Polytoma uvella, Psidium guajava, Pyrus communis, Rhododendron ellipticum, Rhodomicrobium vannielii, Rhodotorula mucilaginosa, Rosa villosa, Sarcoscypha coccinea, Silurus asotus, Solanum tuberosum, Triumfetta cordifolia and Viola tricolor. Based on a literature review very few articles have been published on 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219192D          

 40 41  0  0  0  0            999 V2000
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 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
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

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   -7.8935    1.5035    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5877    1.5967    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140    1.1168    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.0079    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2912    0.3285    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8856   -0.9379    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 95  1  0
 40 96  1  0
 39 93  1  0
 39 94  1  0
 38 91  1  0
 38 92  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END


  Mrv1652309052219192D          

 40 41  0  0  0  0            999 V2000
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 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
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14?,27-25+,28-26?,31-17+,32-18?,33-21+,34-22?

> <INCHI_KEY>
OENHQHLEOONYIE-UKMVMLAPSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.62487680902984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

> <JCHEM_LOGP>
11.124081100000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
191.61180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-[(9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.058 -21.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.612 -21.740   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.728 -20.610   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.282 -20.610   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   32   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆

Average Mass

536.8880 Da

Monoisotopic Mass

536.43820 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14?,27-25+,28-26?,31-17+,32-18?,33-21+,34-22?

InChI Key

OENHQHLEOONYIE-UKMVMLAPSA-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
Acacia acuminata	LOTUS Database	35616633
Acacia terminalis	LOTUS Database	35616633
Acca sellowiana	LOTUS Database	35616633
Aloe arborescens	LOTUS Database	35616633
Anisomorpha buprestoides	LOTUS Database	35616633
Aphanizomenon flos-aquae	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Astragalus falcatus	LOTUS Database	35616633
Averrhoa carambola	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Blakeslea trispora	LOTUS Database	35616633
Celastrus orbiculatus	LOTUS Database	35616633
Chlorella vulgaris	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633
Codonopsis clematidea	LOTUS Database	35616633
Corallina officinalis	LOTUS Database	35616633
Corbicula japonica	LOTUS Database	35616633
Crocus sativus	LOTUS Database	35616633
Cucurbita maxima	LOTUS Database	35616633
Desmarestia aculeata	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Elaeagnus angustifolia	LOTUS Database	35616633
Epicoccum nigrum	LOTUS Database	35616633
Eutreptiella gymnastica	LOTUS Database	35616633
Fontinalis antipyretica	LOTUS Database	35616633
Gnaphalium uliginosum	LOTUS Database	35616633
Halocynthia roretzi	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Hofmeisteria schaffneri	LOTUS Database	35616633
Hydropuntia edulis	LOTUS Database	35616633
Ia io	LOTUS Database	35616633
Ipomoea batatas	LOTUS Database	35616633
Litsea acutivena	LOTUS Database	35616633
Lonicera japonica	LOTUS Database	35616633
Meretrix petechialis	LOTUS Database	35616633
Micromonas pusilla	LOTUS Database	35616633
Monarda fistulosa	LOTUS Database	35616633
Myriactis humilis	LOTUS Database	35616633
Mytilus edulis	LOTUS Database	35616633
Oscillatoria princeps	LOTUS Database	35616633
Palisota barteri	LOTUS Database	35616633
Panzerina lanata	LOTUS Database	35616633
Paralithodes brevipes	LOTUS Database	35616633
Patella vulgata	LOTUS Database	35616633
Pelagococcus subviridis	LOTUS Database	35616633
Peridinium bipes	LOTUS Database	35616633
Phaffia rhodozyma	LOTUS Database	35616633
Physalis lagascae	LOTUS Database	35616633
Planktothrix agardhii	LOTUS Database	35616633
Polyscias bracteata	LOTUS Database	35616633
Polytoma uvella	LOTUS Database	35616633
Psidium guajava	LOTUS Database	35616633
Pyrus communis	LOTUS Database	35616633
Rhododendron ellipticum	LOTUS Database	35616633
Rhodomicrobium vannielii	LOTUS Database	35616633
Rhodotorula mucilaginosa	LOTUS Database	35616633
Rosa villosa	LOTUS Database	35616633
Sarcoscypha coccinea	LOTUS Database	35616633
Silurus asotus	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Triumfetta cordifolia	LOTUS Database	35616633
Viola tricolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

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

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

152743364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene (NP0217094)

MOL for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

3D MOL for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

3D SDF for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

3D-SDF for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

PDB for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

3D PDB for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

SMILES for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

INCHI for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

Structure for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)

3D Structure for NP0217094 (1,3,3-trimethyl-2-[(9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene)