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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:03:10 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037793

Secondary Accession Numbers

HMDB37793

Metabolite Identification

Common Name

(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate

Description

(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate.

Structure

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


  Mrv0541 02241211482D          

 46 48  0  0  0  0            999 V2000
   -6.8697   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848   -1.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0134   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984   -0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 44  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END

HMDB0037793
     RDKit          3D
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'...
 94 96  0  0  0  0  0  0  0  0999 V2000
    7.0937    1.4393   -2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427    1.1004   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    1.6923   -0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474    0.1418   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -0.2312    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177    0.0107    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -0.9694    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -1.3905    4.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.2600    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -2.0540    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -2.4329    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -2.3789   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.4818   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.8661   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -3.3394   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -4.2910   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -3.8852   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -4.4263   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -3.6365   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -3.7990   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.6466   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -1.4422   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -2.4564   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -1.2732   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362   -0.7146   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877    0.4988   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968    1.4285   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400    2.5903   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    3.5468   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7290    2.9112    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8522    4.1952   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1504    3.7837   -2.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7614    5.1541   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    5.4931   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5480    5.8224    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4699    5.4442    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029    4.6518    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    4.1427    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2385    5.6259    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620    0.7179   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    1.7430    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.3627   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800   -2.6842    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -3.9650    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -2.7779    2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0876   -1.6163    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.8746   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    1.2103   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    2.5278   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7692   -0.2542    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141    1.0137    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -0.9547    4.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -1.1589    4.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -2.5016    4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    0.8209    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -0.6137    3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.4833    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.4832   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -5.5137   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -4.8039   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -5.2330   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5658   -5.3068   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -2.7381   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -5.4149   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5179    3.7648    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    3.3842    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3836    4.9867    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3067   -3.7431   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -2.3615    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8573   -1.8887   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571   -1.7334    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
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  7 10  1  0
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 46 94  1  0
M  END


  Mrv0541 02241211482D          

 46 48  0  0  0  0            999 V2000
   -6.8697   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0037793

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-

> <INCHI_KEY>
SXOGJBMNSIHZFB-UGBYICEJSA-N

> <FORMULA>
C39H48O7

> <MOLECULAR_WEIGHT>
628.7942

> <EXACT_MASS>
628.34000389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.1582118443667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
5.560847795333331

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.155572705354352

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309555195984952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.204053288559618

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
190.4465000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037793
     RDKit          3D
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'...
 94 96  0  0  0  0  0  0  0  0999 V2000
    7.0937    1.4393   -2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427    1.1004   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    1.6923   -0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474    0.1418   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -0.2312    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177    0.0107    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -0.9694    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -1.3905    4.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.2600    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -2.0540    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4503   -3.3394   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1620    0.7179   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    1.7430    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.3627   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800   -2.6842    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -3.9650    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -2.7779    2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1588    0.8746   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1110   -5.5137   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -4.8039   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5658   -5.3068   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 26 40  1  0
 40 41  2  0
 40 42  1  0
 10 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46  5  1  0
 42 24  1  0
 37 29  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 36 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 46 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.823  -0.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.823  -1.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.491  -2.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.162  -1.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.162  -0.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.491   0.352   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.158  -2.726   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.622  -1.956   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.761  -3.442   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -12.823   1.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.162   1.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.827   0.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.492   1.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.850   1.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.515   0.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.850   2.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.180   1.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.845   0.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.511   1.124   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.824   0.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.158   1.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.493   0.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.828   1.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.493  -1.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.163   0.352   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.495   1.124   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.163  -1.186   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.829   0.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.162   1.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.829  -1.186   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.923  -2.266   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.496   0.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.828   1.139   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.163   0.367   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.493   1.139   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.493   2.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.163   3.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.828   2.664   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.496   3.442   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.496   1.910   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.825   3.442   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.828  -0.398   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.493  -0.398   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.490  -1.956   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.825  -2.726   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -15.490  -0.416   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8    9                                             
CONECT    5    4    6   12                                                  
CONECT    6    1    5   10   11                                             
CONECT    7    2   44                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   32                                                       
CONECT   30   27   28   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   38   40                                             
CONECT   34   33   35   42   43                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   33   37   39                                                  
CONECT   39   38                                                            
CONECT   40   33                                                            
CONECT   41   36                                                            
CONECT   42   34                                                            
CONECT   43   34                                                            
CONECT   44    7   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

COMPND    HMDB0037793
HETATM    1  C1  UNL     1       7.094   1.439  -2.044  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.043   1.100  -0.968  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.133   1.692  -0.894  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.747   0.142  -0.047  1.00  0.00           O  
HETATM    5  C3  UNL     1       8.648  -0.231   1.011  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.018   0.011   2.342  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.851  -0.969   2.608  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.947  -1.390   4.049  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.540  -0.260   2.404  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.094  -2.054   1.721  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.139  -2.433   0.925  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.543  -2.379  -0.249  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.751  -3.482  -0.589  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.235  -4.866  -0.868  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.450  -3.339  -0.701  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.414  -4.291  -1.053  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.182  -3.885  -1.102  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.071  -4.426  -1.406  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.119  -3.636  -1.328  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.514  -3.799  -1.570  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.204  -2.647  -1.392  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.364  -1.442  -0.989  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.570  -2.456  -1.715  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.115  -1.273  -1.347  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.436  -0.715  -1.519  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.488   0.499  -0.942  1.00  0.00           C  
HETATM   27  C25 UNL     1      -7.597   1.429  -0.861  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.440   2.590  -0.237  1.00  0.00           C  
HETATM   29  C27 UNL     1      -8.527   3.547  -0.135  1.00  0.00           C  
HETATM   30  O3  UNL     1      -9.729   2.911   0.269  1.00  0.00           O  
HETATM   31  C28 UNL     1      -8.852   4.195  -1.456  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.150   3.784  -2.663  1.00  0.00           C  
HETATM   33  C30 UNL     1      -9.761   5.154  -1.384  1.00  0.00           C  
HETATM   34  C31 UNL     1     -10.350   5.493  -0.083  1.00  0.00           C  
HETATM   35  O4  UNL     1     -11.548   5.822   0.063  1.00  0.00           O  
HETATM   36  C32 UNL     1      -9.470   5.444   1.136  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.203   4.652   0.831  1.00  0.00           C  
HETATM   38  C34 UNL     1      -7.536   4.143   2.052  1.00  0.00           C  
HETATM   39  C35 UNL     1      -7.239   5.626   0.126  1.00  0.00           C  
HETATM   40  C36 UNL     1      -5.162   0.718  -0.387  1.00  0.00           C  
HETATM   41  O5  UNL     1      -4.760   1.743   0.256  1.00  0.00           O  
HETATM   42  O6  UNL     1      -4.366  -0.363  -0.651  1.00  0.00           O  
HETATM   43  C37 UNL     1       8.380  -2.684   1.524  1.00  0.00           C  
HETATM   44  C38 UNL     1       8.408  -3.965   0.794  1.00  0.00           C  
HETATM   45  O7  UNL     1       9.060  -2.778   2.725  1.00  0.00           O  
HETATM   46  C39 UNL     1       9.088  -1.616   0.659  1.00  0.00           C  
HETATM   47  H1  UNL     1       6.159   0.875  -1.962  1.00  0.00           H  
HETATM   48  H2  UNL     1       7.519   1.210  -3.054  1.00  0.00           H  
HETATM   49  H3  UNL     1       6.919   2.528  -2.031  1.00  0.00           H  
HETATM   50  H4  UNL     1       9.552   0.422   0.910  1.00  0.00           H  
HETATM   51  H5  UNL     1       8.769  -0.254   3.100  1.00  0.00           H  
HETATM   52  H6  UNL     1       7.614   1.014   2.408  1.00  0.00           H  
HETATM   53  H7  UNL     1       7.855  -0.955   4.526  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.021  -1.159   4.632  1.00  0.00           H  
HETATM   55  H9  UNL     1       7.111  -2.502   4.138  1.00  0.00           H  
HETATM   56  H10 UNL     1       5.681   0.821   2.551  1.00  0.00           H  
HETATM   57  H11 UNL     1       4.819  -0.614   3.166  1.00  0.00           H  
HETATM   58  H12 UNL     1       5.087  -0.483   1.407  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.702  -1.483  -0.833  1.00  0.00           H  
HETATM   60  H14 UNL     1       5.111  -5.514  -0.005  1.00  0.00           H  
HETATM   61  H15 UNL     1       6.320  -4.804  -1.107  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.728  -5.233  -1.781  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.132  -2.259  -0.466  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.566  -5.307  -1.258  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.189  -2.738  -0.838  1.00  0.00           H  
HETATM   66  H20 UNL     1      -0.291  -5.415  -1.714  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.790  -2.671  -0.837  1.00  0.00           H  
HETATM   68  H22 UNL     1      -3.036  -4.665  -1.855  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.173  -1.331   0.034  1.00  0.00           H  
HETATM   70  H24 UNL     1      -1.404  -1.490  -1.656  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.798  -0.533  -1.456  1.00  0.00           H  
HETATM   72  H26 UNL     1      -5.213  -3.145  -2.221  1.00  0.00           H  
HETATM   73  H27 UNL     1      -7.236  -1.216  -2.033  1.00  0.00           H  
HETATM   74  H28 UNL     1      -8.563   1.246  -1.291  1.00  0.00           H  
HETATM   75  H29 UNL     1      -6.510   2.803   0.198  1.00  0.00           H  
HETATM   76  H30 UNL     1      -9.865   3.077   1.222  1.00  0.00           H  
HETATM   77  H31 UNL     1      -7.061   3.600  -2.448  1.00  0.00           H  
HETATM   78  H32 UNL     1      -8.214   4.607  -3.433  1.00  0.00           H  
HETATM   79  H33 UNL     1      -8.542   2.837  -3.086  1.00  0.00           H  
HETATM   80  H34 UNL     1     -10.078   5.700  -2.250  1.00  0.00           H  
HETATM   81  H35 UNL     1      -9.210   6.483   1.397  1.00  0.00           H  
HETATM   82  H36 UNL     1      -9.989   4.943   1.984  1.00  0.00           H  
HETATM   83  H37 UNL     1      -6.518   3.765   1.849  1.00  0.00           H  
HETATM   84  H38 UNL     1      -8.194   3.384   2.561  1.00  0.00           H  
HETATM   85  H39 UNL     1      -7.384   4.987   2.810  1.00  0.00           H  
HETATM   86  H40 UNL     1      -6.687   6.205   0.859  1.00  0.00           H  
HETATM   87  H41 UNL     1      -6.559   4.987  -0.503  1.00  0.00           H  
HETATM   88  H42 UNL     1      -7.820   6.305  -0.507  1.00  0.00           H  
HETATM   89  H43 UNL     1       7.483  -4.550   1.072  1.00  0.00           H  
HETATM   90  H44 UNL     1       9.322  -4.504   1.072  1.00  0.00           H  
HETATM   91  H45 UNL     1       8.307  -3.743  -0.293  1.00  0.00           H  
HETATM   92  H46 UNL     1       9.960  -2.361   2.675  1.00  0.00           H  
HETATM   93  H47 UNL     1       8.857  -1.889  -0.417  1.00  0.00           H  
HETATM   94  H48 UNL     1      10.157  -1.733   0.803  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   46   50
CONECT    6    7   51   52
CONECT    7    8    9   10
CONECT    8   53   54   55
CONECT    9   56   57   58
CONECT   10   11   11   43
CONECT   11   12   12
CONECT   12   13   59
CONECT   13   14   15   15
CONECT   14   60   61   62
CONECT   15   16   63
CONECT   16   17   17   64
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   23
CONECT   22   69   70   71
CONECT   23   24   24   72
CONECT   24   25   42
CONECT   25   26   26   73
CONECT   26   27   40
CONECT   27   28   28   74
CONECT   28   29   75
CONECT   29   30   31   37
CONECT   30   76
CONECT   31   32   33   33
CONECT   32   77   78   79
CONECT   33   34   80
CONECT   34   35   35   36
CONECT   36   37   81   82
CONECT   37   38   39
CONECT   38   83   84   85
CONECT   39   86   87   88
CONECT   40   41   41   42
CONECT   43   44   45   46
CONECT   44   89   90   91
CONECT   45   92
CONECT   46   93   94
END

HMDB0037793
     RDKit          3D
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'...
 94 96  0  0  0  0  0  0  0  0999 V2000
    7.0937    1.4393   -2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427    1.1004   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    1.6923   -0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474    0.1418   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -0.2312    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177    0.0107    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -0.9694    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -1.3905    4.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.2600    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -2.0540    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -2.4329    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -2.3789   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.4818   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.8661   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -3.3394   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -4.2910   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -3.8852   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -4.4263   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -3.6365   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -3.7990   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.6466   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -1.4422   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -2.4564   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -1.2732   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362   -0.7146   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877    0.4988   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968    1.4285   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400    2.5903   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    3.5468   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7290    2.9112    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8522    4.1952   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1504    3.7837   -2.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7614    5.1541   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    5.4931   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5480    5.8224    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4699    5.4442    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029    4.6518    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    4.1427    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2385    5.6259    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620    0.7179   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    1.7430    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.3627   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800   -2.6842    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -3.9650    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -2.7779    2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0876   -1.6163    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.8746   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    1.2103   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    2.5278   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515    0.4218    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7692   -0.2542    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1113   -2.5016    4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    0.8209    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -0.6137    3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.4833    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.4832   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -5.5137   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -4.8039   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -5.2330   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -2.2595   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -5.3068   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -2.7381   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -5.4149   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -2.6714   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -4.6652   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -1.3308    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -1.4898   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.5325   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -3.1453   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   -1.2160   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627    1.2456   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    2.8032    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8646    3.0772    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0612    3.6004   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2135    4.6066   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5423    2.8372   -3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0776    5.7000   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2098    6.4830    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9892    4.9431    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    3.7648    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    3.3842    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3836    4.9867    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    6.2053    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586    4.9871   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202    6.3046   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -4.5501    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221   -4.5038    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -3.7431   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -2.3615    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8573   -1.8887   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571   -1.7334    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-b,epsilon-caroten-19',11'-olide 3-acetate	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-b,epsilon-caroten-19',11'-olide 3-acetic acid	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetic acid	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-β,epsilon-caroten-19',11'-olide 3-acetate	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-β,epsilon-caroten-19',11'-olide 3-acetic acid	Generator
3-Hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(e)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetic acid	HMDB

Chemical Formula

C₃₉H₄₈O₇

Average Molecular Weight

628.7942

Monoisotopic Molecular Weight

628.34000389

IUPAC Name

3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

Traditional Name

3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

CAS Registry Number

256505-50-7

SMILES

CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1

InChI Identifier

InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-

InChI Key

SXOGJBMNSIHZFB-UGBYICEJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Cyclohexenone
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Enol ester
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Cyclic ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037793)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037793)

Source

Endogenous

Endogenous (HMDB: HMDB0037793)

Animal

Animal (HMDB: HMDB0037793)

Exogenous

Food

Food (HMDB: HMDB0037793)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037793)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037793)

Cellular process

Cell signaling (HMDB: HMDB0037793)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037793)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037793)

Nutrient

Nutrient (HMDB: HMDB0037793)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037793)

Emulsifier (HMDB: HMDB0037793)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00061 g/L	ALOGPS
logP	6.58	ALOGPS
logP	5.56	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.45 m³·mol⁻¹	ChemAxon
Polarizability	73.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	246.202	30932474
DeepCCS	[M-H]-	244.377	30932474
DeepCCS	[M-2H]-	277.626	30932474
DeepCCS	[M+Na]+	251.824	30932474
AllCCS	[M+H]+	260.2	32859911
AllCCS	[M+H-H2O]+	258.7	32859911
AllCCS	[M+NH4]+	261.5	32859911
AllCCS	[M+Na]+	261.8	32859911
AllCCS	[M-H]-	247.4	32859911
AllCCS	[M+Na-2H]-	252.2	32859911
AllCCS	[M+HCOO]-	257.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate	CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1	6909.7	Standard polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate	CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1	4585.7	Standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate	CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1	4980.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,1TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C)C(C)=CC(=O)CC3(C)C)C(=O)O2)C(C)(O)C1	4788.3	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,1TMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O)C(C)=CC(=O)CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C)C1	4792.4	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,1TMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O)C(C)=CC(O[Si](C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O)C1	4697.0	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,2TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C)C(C)=CC(=O)CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C)C1	4732.4	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,2TMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O)C1	4637.7	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,2TMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O)C(C)=CC(O[Si](C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C)C1	4625.8	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,3TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C)C1	4573.6	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,3TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C)C1	4657.2	Standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,1TBDMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC3(C)C)C(=O)O2)C(C)(O)C1	5024.3	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,1TBDMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O)C(C)=CC(=O)CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C(C)(C)C)C1	5021.8	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,1TBDMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O)C1	4932.4	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,2TBDMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C(C)(C)C)C1	5163.9	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,2TBDMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O[Si](C)(C)C(C)(C)C)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O)C1	5078.4	Semi standard non polar	33892256
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,2TBDMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/C3(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC3(C)C)C(=O)O2)C(C)(O[Si](C)(C)C(C)(C)C)C1	5057.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-7101295000-635226ef4a30a5ee0d60	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate GC-MS ("(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 10V, Positive-QTOF	splash10-03y3-0108479000-e126573036faea61ce3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 20V, Positive-QTOF	splash10-014l-0935820000-b214e35ec3d0fb19593c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 40V, Positive-QTOF	splash10-0a4i-4595320000-e295ea2ae29269c0b062	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 10V, Negative-QTOF	splash10-004i-2720179000-f8e616207d6debf1c79f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 20V, Negative-QTOF	splash10-0ap0-4310294000-1b615f40aa12b784807e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 40V, Negative-QTOF	splash10-052f-8430091000-d67fe88990d6e885d781	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 10V, Positive-QTOF	splash10-03xu-0000094000-7852d210c722f0d52f70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 20V, Positive-QTOF	splash10-0f6w-0001391000-fc88e46314d69afc1ed3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 40V, Positive-QTOF	splash10-0079-4494500000-1f3e5ac28b07c518a3f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 10V, Negative-QTOF	splash10-00kr-0000090000-9980f5e0f0c062573365	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 20V, Negative-QTOF	splash10-0a4i-9210050000-e5a656768b6ccb1727ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate 40V, Negative-QTOF	splash10-0a4m-9262101000-509b1e992ea076668a0e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB016937

KNApSAcK ID

Not Available

Chemspider ID

35014470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752234

PDB ID

Not Available

ChEBI ID

169043

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate (HMDB0037793)

MOL for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D MOL for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D SDF for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D-SDF for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

PDB for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D PDB for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

SMILES for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

INCHI for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

Structure for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D Structure for HMDB0037793 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra