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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:02:56 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037789

Secondary Accession Numbers

HMDB37789

Metabolite Identification

Common Name

Crassostrea Secocarotenoid

Description

Crassostrea Secocarotenoid 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 Crassostrea Secocarotenoid.

Structure

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


  Mrv0541 02241210592D          

 45 47  0  0  0  0            999 V2000
   -8.8665   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1527   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1527   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1527   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2271   -2.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 45  2  0  0  0  0
M  END

HMDB0037789
     RDKit          3D
Crassostrea Secocarotenoid
101103  0  0  0  0  0  0  0  0999 V2000
  -10.9817    3.3875   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210592D          

 45 47  0  0  0  0            999 V2000
   -8.8665   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1527   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1527   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2271   -2.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1422   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335   -0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    0.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7097    2.4413    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 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
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037789

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+

> <INCHI_KEY>
YCHOPPKXFCUQHM-OMSIYMKDSA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.8696

> <EXACT_MASS>
616.412774902

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
74.65714054273745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
7.436851556000002

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5687785189617

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708249289180841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3638091418760974

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
193.09210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037789
     RDKit          3D
Crassostrea Secocarotenoid
101103  0  0  0  0  0  0  0  0999 V2000
  -10.9817    3.3875   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6040    2.0896   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0817    1.4139   -1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6674    1.5883    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3634    0.2307    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4599   -0.3359    1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4637   -1.4685    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3574   -1.0862    2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0258   -1.5915    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3613   -2.9866   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5212   -1.4235    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1275   -1.5426   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0118   -1.7427   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7348   -1.4404   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -1.5723   -3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -1.2315   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.1430   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.9392   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.8483   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -1.0026   -2.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.6382   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.5330   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.3253    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.2131   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.0087    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    0.1025    2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.0979    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    0.2921    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.3803    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    0.5702    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150    0.7069    2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    0.6378    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    0.8192    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494    0.8908    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3981    0.9761    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788    1.0664    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2892   -0.1085   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7802   -0.3584   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6772   -1.4847    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265   -0.7310   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1077    2.3060   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5779    2.1700   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    3.3166    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.2308   -1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6082   -0.6082   -0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7876    4.0241   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5394    3.8997   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1943    3.2358   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3302    2.2559    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6705    1.4849    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3600    0.3221   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4689   -0.7903    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2874    0.4197    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9121   -2.4055    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8029   -1.1680    3.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5247   -1.7920    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0551   -0.0276    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4265   -3.5001   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9468   -2.8276   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9240   -3.5762    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1719   -0.4997    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0656   -2.2718    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1488   -0.6028   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -1.9221   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524   -2.3663   -3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -1.1317    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109   -1.2410   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -0.8351    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.4106   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.1012   -3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.8021   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.5352    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.6061   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.2367    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -0.2986   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    0.3972    2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.8893    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.8704    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.0080   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.3713    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    0.2823   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    1.2634    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810   -0.2898    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    1.1801    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9085    0.5349   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495    0.9218    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    1.0940    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4203    0.2349   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -0.9917   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314   -1.3953    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7421   -2.4576    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178   -1.3639    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2618   -1.4130   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    0.1002   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -1.3755   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5341    2.3193   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3418    3.1831    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3036    3.9497   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167    2.8902    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7422    3.8968    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7431    3.0748   -1.8725 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 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
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
  9 45  1  0
 45  5  1  0
 38 34  1  0
 42 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  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     -16.551  -1.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.551  -3.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.218  -3.838   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.889  -3.068   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.889  -1.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.218  -0.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.551   0.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.889   0.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -15.218  -2.298   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -13.491  -4.557   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -12.400  -2.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.554  -0.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.218  -1.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.883  -0.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.548  -1.527   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.883   0.783   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.213  -0.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.878  -1.527   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.543  -0.760   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.208  -1.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.543   0.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.873  -0.760   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.538  -1.527   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.797  -0.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.132  -1.527   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.467  -0.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.132  -3.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.802  -1.527   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.137  -0.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.472  -1.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.807  -0.760   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.472  -3.068   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.143  -1.527   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.807   0.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.143   1.553   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.547   0.924   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.579   2.067   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.809   3.402   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.299   3.081   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.807   2.323   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.154   4.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.112   1.905   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.018   3.150   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.551   2.988   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.391   4.557   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6    9   12                                             
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2    5                                                       
CONECT   10    4                                                            
CONECT   11    4                                                            
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   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   39   40                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   35   38   41                                                  
CONECT   40   35                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0037789
HETATM    1  C1  UNL     1     -10.982   3.387  -1.419  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.604   2.090  -1.049  1.00  0.00           C  
HETATM    3  O1  UNL     1     -12.082   1.414  -1.939  1.00  0.00           O  
HETATM    4  C3  UNL     1     -11.667   1.588   0.342  1.00  0.00           C  
HETATM    5  C4  UNL     1     -12.363   0.231   0.355  1.00  0.00           C  
HETATM    6  C5  UNL     1     -12.460  -0.336   1.731  1.00  0.00           C  
HETATM    7  C6  UNL     1     -11.464  -1.469   1.765  1.00  0.00           C  
HETATM    8  C7  UNL     1     -10.357  -1.086   2.717  1.00  0.00           C  
HETATM    9  C8  UNL     1     -11.026  -1.592   0.342  1.00  0.00           C  
HETATM   10  C9  UNL     1     -11.361  -2.987  -0.217  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.521  -1.423   0.228  1.00  0.00           C  
HETATM   12  C11 UNL     1      -9.128  -1.543  -1.171  1.00  0.00           C  
HETATM   13  O2  UNL     1     -10.012  -1.743  -2.039  1.00  0.00           O  
HETATM   14  C12 UNL     1      -7.735  -1.440  -1.630  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.414  -1.572  -3.069  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.740  -1.232  -0.786  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.389  -1.143  -1.325  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.315  -0.939  -0.587  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.963  -0.848  -1.097  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.735  -1.003  -2.546  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.960  -0.638  -0.263  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.585  -0.533  -0.682  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.360  -0.325   0.224  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.758  -0.213  -0.156  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.745  -0.009   0.715  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.333   0.102   2.134  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.124   0.098   0.289  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.163   0.292   1.076  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.500   0.380   0.505  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.606   0.570   1.196  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.515   0.707   2.652  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.883   0.638   0.498  1.00  0.00           C  
HETATM   33  C31 UNL     1      10.041   0.819   1.095  1.00  0.00           C  
HETATM   34  C32 UNL     1      11.349   0.891   0.403  1.00  0.00           C  
HETATM   35  O3  UNL     1      12.398   0.976   1.383  1.00  0.00           O  
HETATM   36  C33 UNL     1      13.479   1.066   0.483  1.00  0.00           C  
HETATM   37  C34 UNL     1      13.289  -0.108  -0.448  1.00  0.00           C  
HETATM   38  C35 UNL     1      11.780  -0.358  -0.270  1.00  0.00           C  
HETATM   39  C36 UNL     1      11.677  -1.485   0.770  1.00  0.00           C  
HETATM   40  C37 UNL     1      11.126  -0.731  -1.543  1.00  0.00           C  
HETATM   41  C38 UNL     1      13.108   2.306  -0.284  1.00  0.00           C  
HETATM   42  C39 UNL     1      11.578   2.170  -0.313  1.00  0.00           C  
HETATM   43  C40 UNL     1      10.947   3.317   0.466  1.00  0.00           C  
HETATM   44  O4  UNL     1      11.200   2.231  -1.628  1.00  0.00           O  
HETATM   45  O5  UNL     1     -11.608  -0.608  -0.414  1.00  0.00           O  
HETATM   46  H1  UNL     1     -11.788   4.024  -1.826  1.00  0.00           H  
HETATM   47  H2  UNL     1     -10.539   3.900  -0.538  1.00  0.00           H  
HETATM   48  H3  UNL     1     -10.194   3.236  -2.186  1.00  0.00           H  
HETATM   49  H4  UNL     1     -12.330   2.256   0.943  1.00  0.00           H  
HETATM   50  H5  UNL     1     -10.670   1.485   0.816  1.00  0.00           H  
HETATM   51  H6  UNL     1     -13.360   0.322  -0.142  1.00  0.00           H  
HETATM   52  H7  UNL     1     -13.469  -0.790   1.862  1.00  0.00           H  
HETATM   53  H8  UNL     1     -12.287   0.420   2.502  1.00  0.00           H  
HETATM   54  H9  UNL     1     -11.912  -2.406   2.159  1.00  0.00           H  
HETATM   55  H10 UNL     1     -10.803  -1.168   3.750  1.00  0.00           H  
HETATM   56  H11 UNL     1      -9.525  -1.792   2.698  1.00  0.00           H  
HETATM   57  H12 UNL     1     -10.055  -0.028   2.618  1.00  0.00           H  
HETATM   58  H13 UNL     1     -10.427  -3.500  -0.512  1.00  0.00           H  
HETATM   59  H14 UNL     1     -11.947  -2.828  -1.147  1.00  0.00           H  
HETATM   60  H15 UNL     1     -11.924  -3.576   0.542  1.00  0.00           H  
HETATM   61  H16 UNL     1      -9.172  -0.500   0.723  1.00  0.00           H  
HETATM   62  H17 UNL     1      -9.066  -2.272   0.780  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.149  -0.603  -3.533  1.00  0.00           H  
HETATM   64  H19 UNL     1      -8.329  -1.922  -3.588  1.00  0.00           H  
HETATM   65  H20 UNL     1      -6.652  -2.366  -3.277  1.00  0.00           H  
HETATM   66  H21 UNL     1      -6.938  -1.132   0.265  1.00  0.00           H  
HETATM   67  H22 UNL     1      -5.211  -1.241  -2.385  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.498  -0.835   0.487  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.702  -1.411  -2.751  1.00  0.00           H  
HETATM   70  H25 UNL     1      -2.937  -0.101  -3.140  1.00  0.00           H  
HETATM   71  H26 UNL     1      -3.396  -1.802  -3.002  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.171  -0.535   0.815  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.228  -0.606  -1.701  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.088  -0.237   1.286  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.015  -0.299  -1.195  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.116   0.397   2.825  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.871  -0.889   2.410  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.507   0.870   2.210  1.00  0.00           H  
HETATM   79  H34 UNL     1       4.309   0.008  -0.779  1.00  0.00           H  
HETATM   80  H35 UNL     1       4.977   0.371   2.121  1.00  0.00           H  
HETATM   81  H36 UNL     1       6.611   0.282  -0.581  1.00  0.00           H  
HETATM   82  H37 UNL     1       6.569   1.263   2.933  1.00  0.00           H  
HETATM   83  H38 UNL     1       7.381  -0.290   3.142  1.00  0.00           H  
HETATM   84  H39 UNL     1       8.367   1.180   3.148  1.00  0.00           H  
HETATM   85  H40 UNL     1       8.909   0.535  -0.592  1.00  0.00           H  
HETATM   86  H41 UNL     1      10.050   0.922   2.167  1.00  0.00           H  
HETATM   87  H42 UNL     1      14.444   1.094   0.969  1.00  0.00           H  
HETATM   88  H43 UNL     1      13.420   0.235  -1.484  1.00  0.00           H  
HETATM   89  H44 UNL     1      13.874  -0.992  -0.179  1.00  0.00           H  
HETATM   90  H45 UNL     1      12.531  -1.395   1.452  1.00  0.00           H  
HETATM   91  H46 UNL     1      11.742  -2.458   0.260  1.00  0.00           H  
HETATM   92  H47 UNL     1      10.718  -1.364   1.279  1.00  0.00           H  
HETATM   93  H48 UNL     1      10.262  -1.413  -1.279  1.00  0.00           H  
HETATM   94  H49 UNL     1      10.681   0.100  -2.082  1.00  0.00           H  
HETATM   95  H50 UNL     1      11.766  -1.376  -2.194  1.00  0.00           H  
HETATM   96  H51 UNL     1      13.534   2.319  -1.306  1.00  0.00           H  
HETATM   97  H52 UNL     1      13.342   3.183   0.311  1.00  0.00           H  
HETATM   98  H53 UNL     1      10.304   3.950  -0.164  1.00  0.00           H  
HETATM   99  H54 UNL     1      10.317   2.890   1.271  1.00  0.00           H  
HETATM  100  H55 UNL     1      11.742   3.897   0.971  1.00  0.00           H  
HETATM  101  H56 UNL     1      10.743   3.075  -1.873  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5   49   50
CONECT    5    6   45   51
CONECT    6    7   52   53
CONECT    7    8    9   54
CONECT    8   55   56   57
CONECT    9   10   11   45
CONECT   10   58   59   60
CONECT   11   12   61   62
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   15   63   64   65
CONECT   16   17   66
CONECT   17   18   18   67
CONECT   18   19   68
CONECT   19   20   21   21
CONECT   20   69   70   71
CONECT   21   22   72
CONECT   22   23   23   73
CONECT   23   24   74
CONECT   24   25   25   75
CONECT   25   26   27
CONECT   26   76   77   78
CONECT   27   28   28   79
CONECT   28   29   80
CONECT   29   30   30   81
CONECT   30   31   32
CONECT   31   82   83   84
CONECT   32   33   33   85
CONECT   33   34   86
CONECT   34   35   38   42
CONECT   35   36
CONECT   36   37   41   87
CONECT   37   38   88   89
CONECT   38   39   40
CONECT   39   90   91   92
CONECT   40   93   94   95
CONECT   41   42   96   97
CONECT   42   43   44
CONECT   43   98   99  100
CONECT   44  101
END

HMDB0037789
     RDKit          3D
Crassostrea Secocarotenoid
101103  0  0  0  0  0  0  0  0999 V2000
  -10.9817    3.3875   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6040    2.0896   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0817    1.4139   -1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6674    1.5883    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3634    0.2307    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₅

Average Molecular Weight

616.8696

Monoisotopic Molecular Weight

616.412774902

IUPAC Name

(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Traditional Name

(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

CAS Registry Number

256505-51-8

SMILES

CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O

InChI Identifier

InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+

InChI Key

YCHOPPKXFCUQHM-OMSIYMKDSA-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
Monosaccharide
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Tertiary alcohol
Ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037789)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037789)

Source

Endogenous

Endogenous (HMDB: HMDB0037789)

Animal

Animal (HMDB: HMDB0037789)

Exogenous

Food

Food (HMDB: HMDB0037789)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037789)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037789)

Cellular process

Cell signaling (HMDB: HMDB0037789)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037789)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037789)

Nutrient

Nutrient (HMDB: HMDB0037789)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037789)

Emulsifier (HMDB: HMDB0037789)

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	4.1e-06 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	0.00036 g/L	ALOGPS
logP	7.46	ALOGPS
logP	7.44	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	193.09 m³·mol⁻¹	ChemAxon
Polarizability	74.66 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-2H]-	282.513	30932474
DeepCCS	[M+Na]+	256.702	30932474
AllCCS	[M+H]+	263.0	32859911
AllCCS	[M+H-H2O]+	261.4	32859911
AllCCS	[M+NH4]+	264.4	32859911
AllCCS	[M+Na]+	264.8	32859911
AllCCS	[M-H]-	244.6	32859911
AllCCS	[M+Na-2H]-	249.9	32859911
AllCCS	[M+HCOO]-	255.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Crassostrea Secocarotenoid	CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O	5914.7	Standard polar	33892256
Crassostrea Secocarotenoid	CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O	4527.4	Standard non polar	33892256
Crassostrea Secocarotenoid	CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O	4526.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crassostrea Secocarotenoid,1TMS,isomer #1	CC(=O)CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1	4479.5	Semi standard non polar	33892256
Crassostrea Secocarotenoid,1TMS,isomer #2	CC(=CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C	4571.4	Semi standard non polar	33892256
Crassostrea Secocarotenoid,1TMS,isomer #3	CC(=O)CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1	4451.2	Semi standard non polar	33892256
Crassostrea Secocarotenoid,1TMS,isomer #4	C=C(CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C	4484.2	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #1	CC(=CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4538.1	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #1	CC(=CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4353.5	Standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #2	CC(=O)CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1	4425.6	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #2	CC(=O)CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1	4335.9	Standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #3	C=C(CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4459.3	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #3	C=C(CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4258.8	Standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #4	CC(=CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C	4516.5	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #4	CC(=CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C	4414.7	Standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #5	C=C(CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C	4435.8	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TMS,isomer #5	C=C(CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C	4324.3	Standard non polar	33892256
Crassostrea Secocarotenoid,3TMS,isomer #1	CC(=CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4470.6	Semi standard non polar	33892256
Crassostrea Secocarotenoid,3TMS,isomer #1	CC(=CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4366.7	Standard non polar	33892256
Crassostrea Secocarotenoid,3TMS,isomer #2	C=C(CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4404.7	Semi standard non polar	33892256
Crassostrea Secocarotenoid,3TMS,isomer #2	C=C(CC1CC(C)C(C)(C=C(O[Si](C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4250.8	Standard non polar	33892256
Crassostrea Secocarotenoid,1TBDMS,isomer #1	CC(=O)CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)O1	4715.1	Semi standard non polar	33892256
Crassostrea Secocarotenoid,1TBDMS,isomer #2	CC(=CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C(C)(C)C	4801.0	Semi standard non polar	33892256
Crassostrea Secocarotenoid,1TBDMS,isomer #3	CC(=O)CC1CC(C)C(C)(C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1	4680.6	Semi standard non polar	33892256
Crassostrea Secocarotenoid,1TBDMS,isomer #4	C=C(CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C(C)(C)C	4722.0	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #1	CC(=CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5018.6	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #1	CC(=CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	4768.1	Standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #2	CC(=O)CC1CC(C)C(C)(C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)O1	4890.6	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #2	CC(=O)CC1CC(C)C(C)(C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)O1	4765.9	Standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #3	C=C(CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	4940.1	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #3	C=C(CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	4668.9	Standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #4	CC(=CC1CC(C)C(C)(C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C(C)(C)C	4985.4	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #4	CC(=CC1CC(C)C(C)(C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C(C)(C)C	4840.9	Standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #5	C=C(CC1CC(C)C(C)(C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C(C)(C)C	4900.5	Semi standard non polar	33892256
Crassostrea Secocarotenoid,2TBDMS,isomer #5	C=C(CC1CC(C)C(C)(C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1)O[Si](C)(C)C(C)(C)C	4737.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbc-8500295000-5e260585dfc4b983757e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-8300049000-54ade77cdb2739fb626f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crassostrea Secocarotenoid GC-MS ("Crassostrea Secocarotenoid,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 - Crassostrea Secocarotenoid 10V, Positive-QTOF	splash10-0002-0121952000-8bdd82670a0bfe231f89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 20V, Positive-QTOF	splash10-002b-1294840000-07014740539fccd2e713	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 40V, Positive-QTOF	splash10-004i-2391400000-c6bda0ecb63ace9a90f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 10V, Negative-QTOF	splash10-014i-1300449000-231a2e09564b392d039b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 20V, Negative-QTOF	splash10-066r-8800795000-1ebce3cb5ceeac418b2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 40V, Negative-QTOF	splash10-0a4i-9800240000-784760934eb35d3bef28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 10V, Negative-QTOF	splash10-014i-0110039000-02354d86e7b16d9f92d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 20V, Negative-QTOF	splash10-0aor-5901311000-26d569e8370eea5758a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 40V, Negative-QTOF	splash10-054p-9213271000-04fcfd0e18457a8b3333	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 10V, Positive-QTOF	splash10-02ta-0914654000-4f933160e3a6dedf01aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 20V, Positive-QTOF	splash10-05o1-2914682000-10393f49497ac501c644	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crassostrea Secocarotenoid 40V, Positive-QTOF	splash10-00lv-1913100000-d274fafbe927c4f8d680	2021-09-24	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

FDB016933

KNApSAcK ID

C00057293

Chemspider ID

35014469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752233

PDB ID

Not Available

ChEBI ID

176236

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863611

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 Crassostrea Secocarotenoid (HMDB0037789)

MOL for HMDB0037789 (Crassostrea Secocarotenoid)

3D MOL for HMDB0037789 (Crassostrea Secocarotenoid)

3D SDF for HMDB0037789 (Crassostrea Secocarotenoid)

3D-SDF for HMDB0037789 (Crassostrea Secocarotenoid)

PDB for HMDB0037789 (Crassostrea Secocarotenoid)

3D PDB for HMDB0037789 (Crassostrea Secocarotenoid)

SMILES for HMDB0037789 (Crassostrea Secocarotenoid)

INCHI for HMDB0037789 (Crassostrea Secocarotenoid)

Structure for HMDB0037789 (Crassostrea Secocarotenoid)

3D Structure for HMDB0037789 (Crassostrea Secocarotenoid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra