NP-MRD: Showing NP-Card for methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate (NP0310064)

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Record Information

Version

2.0

Created at

2022-09-11 05:05:15 UTC

Updated at

2022-09-11 05:05:15 UTC

NP-MRD ID

NP0310064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

Description

(9'Z)-6'-Apo-psi,psi-caroten-6'-oic acid methyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate is found in Bixa orellana. Based on a literature review very few articles have been published on (9'Z)-6'-Apo-psi,psi-caroten-6'-oic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309112207052D          

 35 34  0  0  0  0            999 V2000
   16.0875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    6.4302    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
   13.2000    7.1447    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
   12.3750    7.1447    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
   11.1375    6.4302    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
   11.1375    5.0013    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
    9.4875    5.0013    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
    8.2500    4.2868    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
    7.0125    5.0013    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
    5.7750    2.8579    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
    4.5375    3.5724    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
    3.7125    2.1434    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
    2.4750    1.4289    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
    2.0625    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
    0.8250    0.0000    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
   -0.4125   -0.7145    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  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  1  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
M  END

     RDKit          3D

 79 78  0  0  0  0  0  0  0  0999 V2000
   11.7224   -4.3987   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654   -3.0363   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273   -2.1875   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7833   -2.6499   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707   -0.8026   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274   -0.3471   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812    1.0411    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973    1.9145    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956    1.5486    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    0.7413    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.2486    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.5189    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -0.9135   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.1030    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    0.4477    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.1893    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.5999    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    1.2931    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    2.7051    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    0.6433    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    1.2767    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    0.6363    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156    1.2946    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    2.7373    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716    0.5807    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    1.0849    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412    0.2180    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6419    0.7220    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6765    2.1923    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9230    0.0372    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9162   -1.3880   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198   -1.6398   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4122   -2.5430   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8339   -3.4815   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9141   -2.6588   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9670   -4.6965   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7449   -4.5388   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   -4.9751   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1801   -0.1184    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457   -1.0702   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    2.0011   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541    1.4765    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7556    2.9255    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298    2.5935    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5598   -0.2809    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    2.3078    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -1.4473    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -1.3907    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -0.9616   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    2.1539    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -0.5614   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2325    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -0.4373    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    2.8000    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    3.1436    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    3.3223   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.4213    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    2.3171    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -0.3989    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    3.2830    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    3.2304    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    2.8197    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.4848    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3662    2.1085    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2998   -0.8124   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1603    2.7361   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7085    2.5688    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1398    2.3647    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5005    0.6690   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5104    0.1080    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3254   -1.9854    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9413   -1.8248   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6934   -0.9846   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5510   -3.7709   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5793   -4.4539   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8614   -3.1239   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7216   -2.2829   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -3.7620   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9808   -2.1055   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

  Mrv1652309112207052D          

 35 34  0  0  0  0            999 V2000
   16.0875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    6.4302    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
   13.2000    7.1447    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
   12.3750    7.1447    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
   11.1375    6.4302    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
   11.1375    5.0013    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
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  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  1  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
M  END
> <DATABASE_ID>
NP0310064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24-

> <INCHI_KEY>
SLFLEAITCHGGJK-YVCCSTNGSA-N

> <FORMULA>
C33H44O2

> <MOLECULAR_WEIGHT>
472.713

> <EXACT_MASS>
472.334130657

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.972259878841896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

> <JCHEM_LOGP>
8.920271370000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799704490919829

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
165.81400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      30.030   9.336   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      29.260  10.669   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      27.720  10.669   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.950   9.336   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      26.950  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.480  10.669   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      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.550   6.668   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       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.470   6.668   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       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.850   4.001   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
(9'z)-6'-Apo-psi,psi-caroten-6'-Oate methyl ester	Generator

Chemical Formula

C₃₃H₄₄O₂

Average Mass

472.7130 Da

Monoisotopic Mass

472.33413 Da

IUPAC Name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

Traditional Name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24-

InChI Key

SLFLEAITCHGGJK-YVCCSTNGSA-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
Bixa orellana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.92	ChemAxon
pKa (Strongest Basic)	-6.8	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	14	ChemAxon
Refractivity	165.81 m³·mol⁻¹	ChemAxon
Polarizability	60.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103872819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101689890

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate (NP0310064)

MOL for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

3D MOL for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

3D SDF for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

3D-SDF for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

PDB for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

3D PDB for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

SMILES for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

INCHI for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

Structure for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)

3D Structure for NP0310064 (methyl (2e,4z,6e,8e,10e,12e,14e,16e,18e,20e)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate)