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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:05:43 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036911

Secondary Accession Numbers

HMDB36911

Metabolite Identification

Common Name

Anhydroamarouciaxanthin B

Description

Anhydroamarouciaxanthin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Anhydroamarouciaxanthin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309242D          

 43 44  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 22 21  3  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  2  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 18  2  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
 32  5  1  0  0  0  0
 32 23  1  0  0  0  0
 33  6  1  0  0  0  0
 33 24  2  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 24  1  0  0  0  0
 35 27  1  0  0  0  0
 36 22  1  0  0  0  0
 36 32  2  0  0  0  0
 37 25  2  0  0  0  0
 37 33  1  0  0  0  0
 38 25  1  0  0  0  0
 38 31  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 26  1  0  0  0  0
 39 36  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 40 37  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 43 38  2  0  0  0  0
M  END

HMDB0036911
     RDKit          3D
Anhydroamarouciaxanthin B
 93 94  0  0  0  0  0  0  0  0999 V2000
   -8.5353   -0.8576   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923   -1.3811   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9228   -4.0856    0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9084   -1.8928    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4365   -0.4999    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6962    0.3796    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2488    0.1832   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9861   -0.4689    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    0.2079    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6643    0.1544    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.6345   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959    1.1576    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984    2.1940    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    1.2060    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    0.3279    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5062    1.2370    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.3928    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    2.4498    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    2.5770    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7909   -3.0111   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9353   -2.0381    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539   -1.5553   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254   -0.4888    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    1.2461    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.4294    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081    1.6900   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5819    0.2521   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275    1.1744   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  4  6  1  0
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 43 93  1  0
M  END


  Mrv0541 05061309242D          

 43 44  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3882   -5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28  1  1  0  0  0  0
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 29 16  2  0  0  0  0
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 30  3  1  0  0  0  0
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 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
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 32 23  1  0  0  0  0
 33  6  1  0  0  0  0
 33 24  2  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 24  1  0  0  0  0
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 36 22  1  0  0  0  0
 36 32  2  0  0  0  0
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 37 33  1  0  0  0  0
 38 25  1  0  0  0  0
 38 31  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 26  1  0  0  0  0
 39 36  1  0  0  0  0
 40  9  1  0  0  0  0
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 40 37  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 43 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036911

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11-,17-13+,19-14+,28-15-,29-16-,30-18-,31-20-,37-25+

> <INCHI_KEY>
VLTTXUMXZICUTM-PTOXRNNBSA-N

> <FORMULA>
C40H50O3

> <MOLECULAR_WEIGHT>
578.8232

> <EXACT_MASS>
578.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.06586687483475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.556980100333332

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.722741218451727

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1702803797252588

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
192.8141

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036911
     RDKit          3D
Anhydroamarouciaxanthin B
 93 94  0  0  0  0  0  0  0  0999 V2000
   -8.5353   -0.8576   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923   -1.3811   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0182   -2.6078   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9711   -2.9197    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9228   -4.0856    0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9084   -1.8928    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4365   -0.4999    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6962    0.3796    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2488    0.1832   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9861   -0.4689    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    0.2079    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7435    0.3279    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5991   -0.4127   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1087   -0.4847   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    1.3242    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -2.1266   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1813   -0.7964   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.1058   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3296   -4.0407   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2539   -1.5553   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254   -0.4888    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5819    0.2521   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275    1.1744   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.325  -9.600   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.345  -9.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.184   1.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   18                                                       
CONECT   14   19   20                                                       
CONECT   15   11   28                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   13   30                                                       
CONECT   19   14   29                                                       
CONECT   20   14   31                                                       
CONECT   21   22   30                                                       
CONECT   22   21   36                                                       
CONECT   23   32   34                                                       
CONECT   24   33   35                                                       
CONECT   25   37   38                                                       
CONECT   26   34   39                                                       
CONECT   27   35   40                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   19                                                  
CONECT   30    3   18   21                                                  
CONECT   31    4   20   38                                                  
CONECT   32    5   23   36                                                  
CONECT   33    6   24   37                                                  
CONECT   34   23   26   41                                                  
CONECT   35   24   27   42                                                  
CONECT   36   22   32   39                                                  
CONECT   37   25   33   40                                                  
CONECT   38   25   31   43                                                  
CONECT   39    7    8   26   36                                             
CONECT   40    9   10   27   37                                             
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   38                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0036911
HETATM    1  C1  UNL     1      -8.535  -0.858  -1.977  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.492  -1.381  -0.995  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.018  -2.608  -0.980  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.971  -2.920   0.113  1.00  0.00           C  
HETATM    5  O1  UNL     1     -10.923  -4.086   0.617  1.00  0.00           O  
HETATM    6  C5  UNL     1     -11.908  -1.893   0.557  1.00  0.00           C  
HETATM    7  C6  UNL     1     -11.437  -0.500   0.300  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.696   0.380   1.548  1.00  0.00           C  
HETATM    9  C8  UNL     1     -12.249   0.183  -0.794  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.986  -0.469   0.060  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.090   0.208   0.712  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.664   0.154   0.549  1.00  0.00           C  
HETATM   13  O2  UNL     1      -7.066  -0.634  -0.117  1.00  0.00           O  
HETATM   14  C12 UNL     1      -6.896   1.158   1.256  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.598   2.194   2.072  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.590   1.206   1.200  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.743   0.328   0.472  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.424   0.498   0.507  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.599  -0.413  -0.244  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.205  -1.506  -1.034  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.286  -0.289  -0.242  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.632   0.754   0.505  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.674   0.903   0.528  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.570   0.038  -0.194  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.864   0.202  -0.158  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.740  -0.743  -0.939  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.506   1.237   0.589  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.832   1.393   0.616  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.442   2.450   1.382  1.00  0.00           C  
HETATM   30  C28 UNL     1       6.749   2.577   1.388  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.399   3.666   2.175  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.618   1.691   0.650  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.356   0.951   0.050  1.00  0.00           C  
HETATM   34  C32 UNL     1       9.266   0.064  -0.658  1.00  0.00           C  
HETATM   35  C33 UNL     1       8.894  -0.610  -1.732  1.00  0.00           C  
HETATM   36  C34 UNL     1       7.504  -0.460  -2.239  1.00  0.00           C  
HETATM   37  C35 UNL     1       9.881  -1.491  -2.394  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.567  -2.339  -1.358  1.00  0.00           C  
HETATM   39  O3  UNL     1      11.575  -3.089  -1.994  1.00  0.00           O  
HETATM   40  C37 UNL     1      11.136  -1.531  -0.230  1.00  0.00           C  
HETATM   41  C38 UNL     1      10.661  -0.111  -0.183  1.00  0.00           C  
HETATM   42  C39 UNL     1      10.720   0.322   1.288  1.00  0.00           C  
HETATM   43  C40 UNL     1      11.634   0.782  -0.919  1.00  0.00           C  
HETATM   44  H1  UNL     1      -8.304   0.212  -1.941  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.779  -1.551  -2.354  1.00  0.00           H  
HETATM   46  H3  UNL     1      -9.210  -0.814  -2.935  1.00  0.00           H  
HETATM   47  H4  UNL     1      -9.748  -3.317  -1.733  1.00  0.00           H  
HETATM   48  H5  UNL     1     -12.183  -2.045   1.639  1.00  0.00           H  
HETATM   49  H6  UNL     1     -12.861  -2.015  -0.062  1.00  0.00           H  
HETATM   50  H7  UNL     1     -11.080   0.038   2.396  1.00  0.00           H  
HETATM   51  H8  UNL     1     -12.783   0.296   1.770  1.00  0.00           H  
HETATM   52  H9  UNL     1     -11.452   1.434   1.344  1.00  0.00           H  
HETATM   53  H10 UNL     1     -12.133  -0.302  -1.763  1.00  0.00           H  
HETATM   54  H11 UNL     1     -12.012   1.248  -0.755  1.00  0.00           H  
HETATM   55  H12 UNL     1     -13.313   0.066  -0.492  1.00  0.00           H  
HETATM   56  H13 UNL     1      -9.524   0.904   1.479  1.00  0.00           H  
HETATM   57  H14 UNL     1      -7.944   1.828   3.044  1.00  0.00           H  
HETATM   58  H15 UNL     1      -6.945   3.074   2.255  1.00  0.00           H  
HETATM   59  H16 UNL     1      -8.475   2.632   1.507  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.128   2.026   1.790  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.109  -0.485  -0.119  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.095   1.324   1.112  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.857  -2.127  -0.357  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.476  -2.106  -1.580  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.943  -1.016  -1.735  1.00  0.00           H  
HETATM   66  H23 UNL     1      -0.712  -1.019  -0.839  1.00  0.00           H  
HETATM   67  H24 UNL     1      -1.227   1.449   1.076  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.046   1.742   1.140  1.00  0.00           H  
HETATM   69  H26 UNL     1       1.181  -0.796  -0.803  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.571  -1.106  -0.304  1.00  0.00           H  
HETATM   71  H28 UNL     1       4.214  -0.207  -1.802  1.00  0.00           H  
HETATM   72  H29 UNL     1       3.132  -1.605  -1.292  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.944   1.949   1.173  1.00  0.00           H  
HETATM   74  H31 UNL     1       5.427   0.711   0.053  1.00  0.00           H  
HETATM   75  H32 UNL     1       4.825   3.138   1.951  1.00  0.00           H  
HETATM   76  H33 UNL     1       8.248   4.118   1.631  1.00  0.00           H  
HETATM   77  H34 UNL     1       6.649   4.418   2.504  1.00  0.00           H  
HETATM   78  H35 UNL     1       7.796   3.181   3.103  1.00  0.00           H  
HETATM   79  H36 UNL     1       6.929  -1.403  -2.111  1.00  0.00           H  
HETATM   80  H37 UNL     1       7.002   0.403  -1.765  1.00  0.00           H  
HETATM   81  H38 UNL     1       7.567  -0.257  -3.340  1.00  0.00           H  
HETATM   82  H39 UNL     1       9.358  -2.184  -3.086  1.00  0.00           H  
HETATM   83  H40 UNL     1      10.670  -0.904  -2.934  1.00  0.00           H  
HETATM   84  H41 UNL     1       9.791  -3.011  -0.922  1.00  0.00           H  
HETATM   85  H42 UNL     1      11.330  -4.041  -1.908  1.00  0.00           H  
HETATM   86  H43 UNL     1      10.935  -2.038   0.758  1.00  0.00           H  
HETATM   87  H44 UNL     1      12.254  -1.555  -0.331  1.00  0.00           H  
HETATM   88  H45 UNL     1      10.225  -0.489   1.880  1.00  0.00           H  
HETATM   89  H46 UNL     1      10.127   1.246   1.399  1.00  0.00           H  
HETATM   90  H47 UNL     1      11.778   0.429   1.586  1.00  0.00           H  
HETATM   91  H48 UNL     1      11.908   1.690  -0.316  1.00  0.00           H  
HETATM   92  H49 UNL     1      12.582   0.252  -1.170  1.00  0.00           H  
HETATM   93  H50 UNL     1      11.227   1.174  -1.870  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   10
CONECT    3    4   47
CONECT    4    5    5    6
CONECT    6    7   48   49
CONECT    7    8    9   10
CONECT    8   50   51   52
CONECT    9   53   54   55
CONECT   10   11   11
CONECT   11   12   56
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   15   57   58   59
CONECT   16   17   60
CONECT   17   18   18   61
CONECT   18   19   62
CONECT   19   20   21   21
CONECT   20   63   64   65
CONECT   21   22   66
CONECT   22   23   23   67
CONECT   23   24   68
CONECT   24   25   25   69
CONECT   25   26   27
CONECT   26   70   71   72
CONECT   27   28   28   73
CONECT   28   29   74
CONECT   29   30   30   75
CONECT   30   31   32
CONECT   31   76   77   78
CONECT   32   33   33   33
CONECT   33   34
CONECT   34   35   35   41
CONECT   35   36   37
CONECT   36   79   80   81
CONECT   37   38   82   83
CONECT   38   39   40   84
CONECT   39   85
CONECT   40   41   86   87
CONECT   41   42   43
CONECT   42   88   89   90
CONECT   43   91   92   93
END

HMDB0036911
     RDKit          3D
Anhydroamarouciaxanthin B
 93 94  0  0  0  0  0  0  0  0999 V2000
   -8.5353   -0.8576   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923   -1.3811   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0182   -2.6078   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9711   -2.9197    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9228   -4.0856    0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9084   -1.8928    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4365   -0.4999    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6962    0.3796    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2488    0.1832   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9861   -0.4689    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    0.2079    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6643    0.1544    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.6345   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959    1.1576    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984    2.1940    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    1.2060    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    0.3279    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    0.4979    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -0.4127   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.5061   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.2886   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.7537    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9035    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.0380   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.2018   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.7429   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.2370    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.3928    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    2.4498    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    2.5770    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    3.6658    2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.6909    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    0.9513    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2658    0.0636   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944   -0.6098   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040   -0.4600   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805   -1.4911   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670   -2.3389   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5747   -3.0891   -1.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1358   -1.5314   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613   -0.1111   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7198    0.3217    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    0.7825   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    0.2116   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789   -1.5507   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2100   -0.8142   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7483   -3.3167   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1830   -2.0454    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8613   -2.0148   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0798    0.0385    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7828    0.2962    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4519    1.4343    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1331   -0.3016   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0121    1.2476   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3133    0.0664   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.9043    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9438    1.8277    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9453    3.0736    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746    2.6320    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    2.0257    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -0.4847   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    1.3242    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -2.1266   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.1060   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -1.0155   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.0187   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    1.4486    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.7421    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.7964   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.1058   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -0.2071   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.6052   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.9494    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.7112    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    3.1383    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    4.1179    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    4.4183    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961    3.1808    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -1.4030   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    0.4027   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -0.2572   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3582   -2.1838   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699   -0.9042   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -3.0111   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296   -4.0407   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -2.0381    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539   -1.5553   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254   -0.4888    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    1.2461    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.4294    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081    1.6900   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5819    0.2521   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275    1.1744   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
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 32 33  3  0
 33 34  1  0
 34 35  2  0
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 35 37  1  0
 37 38  1  0
 38 39  1  0
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 41 42  1  0
 41 43  1  0
 10  2  1  0
 41 34  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 15 57  1  0
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 38 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R)-6',7,7',8-tetradehydro-6',8'-dihydro-3-Hydroxy-3',8'-dioxo-beta,epsilon-carotene	HMDB
6',7,7',8-tetrahydro-6',8'-dihydro-3-Hydroxy-b,e-carotene-3',8'-dione	HMDB

Chemical Formula

C₄₀H₅₀O₃

Average Molecular Weight

578.8232

Monoisotopic Molecular Weight

578.375995466

IUPAC Name

(4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

(4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

119286-10-1

SMILES

C\C(\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)=C\C=C/C=C(/C)\C=C\C=C(\C)C(=O)\C=C1/C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11-,17-13+,19-14+,28-15-,29-16-,30-18-,31-20-,37-25+

InChI Key

VLTTXUMXZICUTM-PTOXRNNBSA-N

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
Cyclohexenone
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036911)
Cell membrane (HMDB: HMDB0036911)

Cellular substructure

Extracellular (HMDB: HMDB0036911)
Membrane (HMDB: HMDB0036911)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036911)

Source

Endogenous

Endogenous (HMDB: HMDB0036911)

Animal

Animal (HMDB: HMDB0036911)

Exogenous

Food

Food (HMDB: HMDB0036911)

Aquatic origin

Mollusk

Blue mussel (FooDB: FOOD00304)
Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036911)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036911)

Cellular process

Cell signaling (HMDB: HMDB0036911)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036911)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036911)

Nutrient

Nutrient (HMDB: HMDB0036911)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036911)

Emulsifier (HMDB: HMDB0036911)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.6e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	7.76	ALOGPS
logP	8.56	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.72	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.81 m³·mol⁻¹	ChemAxon
Polarizability	71.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	261.434	30932474
DeepCCS	[M-H]-	259.558	30932474
DeepCCS	[M-2H]-	292.799	30932474
DeepCCS	[M+Na]+	267.04	30932474
AllCCS	[M+H]+	256.7	32859911
AllCCS	[M+H-H2O]+	255.0	32859911
AllCCS	[M+NH4]+	258.3	32859911
AllCCS	[M+Na]+	258.7	32859911
AllCCS	[M-H]-	227.1	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	234.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anhydroamarouciaxanthin B	C\C(\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)=C\C=C/C=C(/C)\C=C\C=C(\C)C(=O)\C=C1/C(C)=CC(=O)CC1(C)C	6669.2	Standard polar	33892256
Anhydroamarouciaxanthin B	C\C(\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)=C\C=C/C=C(/C)\C=C\C=C(\C)C(=O)\C=C1/C(C)=CC(=O)CC1(C)C	4820.4	Standard non polar	33892256
Anhydroamarouciaxanthin B	C\C(\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)=C\C=C/C=C(/C)\C=C\C=C(\C)C(=O)\C=C1/C(C)=CC(=O)CC1(C)C	4829.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anhydroamarouciaxanthin B,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C	4789.4	Semi standard non polar	33892256
Anhydroamarouciaxanthin B,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C	4790.8	Semi standard non polar	33892256
Anhydroamarouciaxanthin B,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C	4704.3	Semi standard non polar	33892256
Anhydroamarouciaxanthin B,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C	4550.0	Standard non polar	33892256
Anhydroamarouciaxanthin B,1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	5017.8	Semi standard non polar	33892256
Anhydroamarouciaxanthin B,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C	4999.3	Semi standard non polar	33892256
Anhydroamarouciaxanthin B,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	5154.0	Semi standard non polar	33892256
Anhydroamarouciaxanthin B,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)/C1=C/C(=O)/C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(/C)C#CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4984.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydroamarouciaxanthin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1100190000-5c5678197d252e38ea40	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydroamarouciaxanthin B GC-MS (1 TMS) - 70eV, Positive	splash10-000i-3200129000-4f0f77a67231b63e2b8a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydroamarouciaxanthin B GC-MS ("Anhydroamarouciaxanthin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydroamarouciaxanthin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydroamarouciaxanthin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydroamarouciaxanthin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 10V, Positive-QTOF	splash10-03fr-0021190000-e880a367bf6b3c722201	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 20V, Positive-QTOF	splash10-0nor-0228950000-36b4dd5554e3870eb28a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 40V, Positive-QTOF	splash10-0m0t-0124930000-bad7de69c24ab3193dad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 10V, Negative-QTOF	splash10-004i-0000090000-c40fab5dfb3a057c0475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 20V, Negative-QTOF	splash10-004i-0101290000-1f46f7eb0250369a75d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 40V, Negative-QTOF	splash10-03g1-0413390000-38bdd93e5cbc70650eff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 10V, Positive-QTOF	splash10-004r-0233390000-c06ad8b90a7513044b4b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 20V, Positive-QTOF	splash10-022c-0056980000-21a5991064991c95f122	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 40V, Positive-QTOF	splash10-0gw1-0579500000-aad38786360f01a09947	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 10V, Negative-QTOF	splash10-004i-0005090000-0f5a1828f7a585989a05	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 20V, Negative-QTOF	splash10-0a6r-0127090000-f6b9cef7a6be771b4748	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydroamarouciaxanthin B 40V, Negative-QTOF	splash10-03ka-0459430000-e8999a59f8605a302e33	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015875

KNApSAcK ID

C00023052

Chemspider ID

35014309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752087

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858051

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Anhydroamarouciaxanthin B (HMDB0036911)

MOL for HMDB0036911 (Anhydroamarouciaxanthin B)

3D MOL for HMDB0036911 (Anhydroamarouciaxanthin B)

3D SDF for HMDB0036911 (Anhydroamarouciaxanthin B)

3D-SDF for HMDB0036911 (Anhydroamarouciaxanthin B)

PDB for HMDB0036911 (Anhydroamarouciaxanthin B)

3D PDB for HMDB0036911 (Anhydroamarouciaxanthin B)

SMILES for HMDB0036911 (Anhydroamarouciaxanthin B)

INCHI for HMDB0036911 (Anhydroamarouciaxanthin B)

Structure for HMDB0036911 (Anhydroamarouciaxanthin B)

3D Structure for HMDB0036911 (Anhydroamarouciaxanthin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra