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Showing metabocard for Hericene B (HMDB0041180)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:50:36 UTC
Update Date2022-03-07 02:56:55 UTC
HMDB IDHMDB0041180
Secondary Accession Numbers
  • HMDB41180
Metabolite Identification
Common NameHericene B
DescriptionHericene B belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Hericene B.
Structure
Data?1563863633
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041180 (Hericene B)


  Mrv0541 05061312272D          

 42 42  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
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 22 21  1  0  0  0  0
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 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 30  2  1  0  0  0  0
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 30 22  2  0  0  0  0
 31  4  1  0  0  0  0
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 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41 35  1  0  0  0  0
 42 29  1  0  0  0  0
 42 36  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041180 (Hericene B)

HMDB0041180
     RDKit          3D
Hericene B
100100  0  0  0  0  0  0  0  0999 V2000
   13.1737   -1.5181   -1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836   -0.9062   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1515   -0.3926    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314    0.7355   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5178    1.1777    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958    0.1779    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   -0.0926    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    1.1181    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    0.9722    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -0.1030   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.2147   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    1.0079   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    1.0999   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    0.0373   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.0929   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -1.2318   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1552    0.1035   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    0.9792   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1213    0.6160    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.5992    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2569   -1.5990    2.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2772    0.5629    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1050   -0.7643    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1329    1.2844    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5947    1.2654   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    2.0862   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.2764   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.2155   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.9516   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6421   -1.3342    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1281   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  2  0
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 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  0
 41100  1  0
M  END
Download

3D SDF for HMDB0041180 (Hericene B)


  Mrv0541 05061312272D          

 42 42  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041180

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+

> <INCHI_KEY>
UJSYMVCGDZCLIO-DILIWIBYSA-N

> <FORMULA>
C37H58O5

> <MOLECULAR_WEIGHT>
582.8534

> <EXACT_MASS>
582.428424966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.43592444300043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
11.943712656000002

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996504213293163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855849350219051

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
179.85740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041180 (Hericene B)

HMDB0041180
     RDKit          3D
Hericene B
100100  0  0  0  0  0  0  0  0999 V2000
   13.1737   -1.5181   -1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836   -0.9062   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1515   -0.3926    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314    0.7355   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5178    1.1777    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958    0.1779    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   -0.0926    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    1.1181    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    0.9722    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -0.1030   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.2147   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    1.0079   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    1.0999   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    0.0373   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.0929   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -1.2318   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.9525   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6292    0.9792   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    0.1014    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    0.6160    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.5992    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    1.6339    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726    1.7186    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    2.7552    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    3.8354   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    0.7374    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8156    0.7563    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1874    0.0070   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6703   -0.3542   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    2.0171    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    1.2844    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    1.8305    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -0.9251   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -0.5331   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.0471   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.8659   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    1.2654   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    2.0862   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.2764   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.2155   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7154   -0.3568    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    0.8518   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.3342    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1281   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 75  1  0
 21 76  1  0
 21 77  1  0
 23 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  0
 41100  1  0
M  END
Download

PDB for HMDB0041180 (Hericene B)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   41                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   24                                                       
CONECT   21   22   23                                                       
CONECT   22   21   30                                                       
CONECT   23   21   31                                                       
CONECT   24   20   36                                                       
CONECT   25   26   31                                                       
CONECT   26   25   33                                                       
CONECT   27   32   35                                                       
CONECT   28   34   38                                                       
CONECT   29   32   42                                                       
CONECT   30    2    3   22                                                  
CONECT   31    4   23   25                                                  
CONECT   32   27   29   34                                                  
CONECT   33   26   35   37                                                  
CONECT   34   28   32   37                                                  
CONECT   35   27   33   41                                                  
CONECT   36   24   39   42                                                  
CONECT   37   33   34   40                                                  
CONECT   38   28                                                            
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41    5   35                                                       
CONECT   42   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END
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3D PDB for HMDB0041180 (Hericene B)

COMPND    HMDB0041180
HETATM    1  C1  UNL     1      13.174  -1.518  -1.845  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.984  -0.906  -0.755  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.151  -0.393   0.353  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.231   0.736  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.518   1.178   1.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.596   0.178   1.837  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.341  -0.093   1.004  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.470   1.118   0.966  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.248   0.972   0.194  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.909  -0.103  -0.484  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.620  -0.215  -1.286  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.775   1.008  -1.155  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.566   1.100  -1.991  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.566   0.037  -1.858  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.963  -0.093  -0.496  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.940  -1.232  -0.521  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.241  -0.953  -1.370  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.155   0.104  -0.795  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.629   0.979  -1.532  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.469   0.101   0.493  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.121   0.616   1.514  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.610   0.599   1.408  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.308   1.634   0.808  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.673   1.719   0.896  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.441   2.755   0.325  1.00  0.00           O  
HETATM   26  C23 UNL     1      -5.902   3.835  -0.388  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.376   0.737   1.592  1.00  0.00           C  
HETATM   28  C25 UNL     1      -7.816   0.756   1.742  1.00  0.00           C  
HETATM   29  C26 UNL     1      -8.739   0.481   0.684  1.00  0.00           C  
HETATM   30  C27 UNL     1      -8.579   0.155  -0.565  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.187   0.007  -1.122  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.697  -0.104  -1.541  1.00  0.00           C  
HETATM   33  C30 UNL     1     -11.058  -0.090  -0.935  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.288  -1.272  -0.059  1.00  0.00           C  
HETATM   35  C32 UNL     1     -12.430  -1.949  -0.025  1.00  0.00           C  
HETATM   36  C33 UNL     1     -12.534  -3.123   0.895  1.00  0.00           C  
HETATM   37  C34 UNL     1     -13.659  -1.604  -0.794  1.00  0.00           C  
HETATM   38  C35 UNL     1      -5.645  -0.320   2.203  1.00  0.00           C  
HETATM   39  O4  UNL     1      -6.363  -1.286   2.896  1.00  0.00           O  
HETATM   40  C36 UNL     1      -4.282  -0.390   2.113  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.501  -1.514   2.682  1.00  0.00           C  
HETATM   42  O5  UNL     1      -2.257  -1.599   2.604  1.00  0.00           O  
HETATM   43  H1  UNL     1      13.832  -2.252  -2.390  1.00  0.00           H  
HETATM   44  H2  UNL     1      12.306  -2.111  -1.452  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.766  -0.759  -2.514  1.00  0.00           H  
HETATM   46  H4  UNL     1      14.603  -0.033  -1.135  1.00  0.00           H  
HETATM   47  H5  UNL     1      14.747  -1.599  -0.300  1.00  0.00           H  
HETATM   48  H6  UNL     1      13.770  -0.054   1.223  1.00  0.00           H  
HETATM   49  H7  UNL     1      12.476  -1.203   0.743  1.00  0.00           H  
HETATM   50  H8  UNL     1      11.517   0.446  -0.823  1.00  0.00           H  
HETATM   51  H9  UNL     1      12.875   1.605  -0.331  1.00  0.00           H  
HETATM   52  H10 UNL     1      11.050   2.167   1.005  1.00  0.00           H  
HETATM   53  H11 UNL     1      12.314   1.428   1.986  1.00  0.00           H  
HETATM   54  H12 UNL     1      10.277   0.563   2.856  1.00  0.00           H  
HETATM   55  H13 UNL     1      11.105  -0.764   2.054  1.00  0.00           H  
HETATM   56  H14 UNL     1       8.786  -0.887   1.530  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.670  -0.354  -0.016  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.004   2.017   0.576  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.133   1.284   2.042  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.529   1.831   0.189  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.617  -0.925  -0.432  1.00  0.00           H  
HETATM   62  H20 UNL     1       5.800  -0.533  -2.316  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.082  -1.047  -0.793  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.455   1.866  -1.493  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.595   1.265  -0.078  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.075   2.086  -1.727  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.878   1.276  -3.063  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.770   0.215  -2.623  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.069  -0.952  -2.069  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.715  -0.357   0.248  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.441   0.852  -0.172  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.642  -1.334   0.563  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.463  -2.128  -0.868  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.049  -0.690  -2.394  1.00  0.00           H  
HETATM   75  H33 UNL     1      -0.893  -1.884  -1.365  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.941   1.826   1.486  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.789   0.438   2.510  1.00  0.00           H  
HETATM   78  H36 UNL     1      -3.793   2.403   0.256  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.834   4.036  -0.129  1.00  0.00           H  
HETATM   80  H38 UNL     1      -6.479   4.768  -0.078  1.00  0.00           H  
HETATM   81  H39 UNL     1      -6.039   3.707  -1.483  1.00  0.00           H  
HETATM   82  H40 UNL     1      -8.036   1.796   2.224  1.00  0.00           H  
HETATM   83  H41 UNL     1      -8.047   0.103   2.679  1.00  0.00           H  
HETATM   84  H42 UNL     1      -9.832   0.578   0.979  1.00  0.00           H  
HETATM   85  H43 UNL     1      -6.784   0.943  -1.536  1.00  0.00           H  
HETATM   86  H44 UNL     1      -6.532  -0.583  -0.471  1.00  0.00           H  
HETATM   87  H45 UNL     1      -7.293  -0.649  -2.058  1.00  0.00           H  
HETATM   88  H46 UNL     1      -9.666   0.727  -2.318  1.00  0.00           H  
HETATM   89  H47 UNL     1      -9.492  -1.035  -2.098  1.00  0.00           H  
HETATM   90  H48 UNL     1     -11.275   0.834  -0.388  1.00  0.00           H  
HETATM   91  H49 UNL     1     -11.779  -0.146  -1.798  1.00  0.00           H  
HETATM   92  H50 UNL     1     -10.468  -1.603   0.568  1.00  0.00           H  
HETATM   93  H51 UNL     1     -11.927  -3.942   0.431  1.00  0.00           H  
HETATM   94  H52 UNL     1     -12.118  -2.912   1.877  1.00  0.00           H  
HETATM   95  H53 UNL     1     -13.576  -3.456   1.030  1.00  0.00           H  
HETATM   96  H54 UNL     1     -14.219  -0.860  -0.158  1.00  0.00           H  
HETATM   97  H55 UNL     1     -14.302  -2.523  -0.932  1.00  0.00           H  
HETATM   98  H56 UNL     1     -13.454  -1.184  -1.791  1.00  0.00           H  
HETATM   99  H57 UNL     1      -5.932  -2.045   3.359  1.00  0.00           H  
HETATM  100  H58 UNL     1      -3.999  -2.306   3.192  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   10   60
CONECT   10   11   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   76   77
CONECT   22   23   23   40
CONECT   23   24   78
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   79   80   81
CONECT   27   28   38
CONECT   28   29   82   83
CONECT   29   30   30   84
CONECT   30   31   32
CONECT   31   85   86   87
CONECT   32   33   88   89
CONECT   33   34   90   91
CONECT   34   35   35   92
CONECT   35   36   37
CONECT   36   93   94   95
CONECT   37   96   97   98
CONECT   38   39   40   40
CONECT   39   99
CONECT   40   41
CONECT   41   42   42  100
END
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SMILES for HMDB0041180 (Hericene B)

CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O
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INCHI for HMDB0041180 (Hericene B)

InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Oleic acid ester OF 4(3',7'-dimethyl-2',6'-octadienyl)-2-formyl-3-hydroxyl-5-methoxylbenzyl alcoholHMDB
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9E)-octadec-9-enoic acidGenerator
Chemical FormulaC37H58O5
Average Molecular Weight582.8534
Monoisotopic Molecular Weight582.428424966
IUPAC Name{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E)-octadec-9-enoate
Traditional Name{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E)-octadec-9-enoate
CAS Registry Number157207-55-1
SMILES
CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O
InChI Identifier
InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+
InChI KeyUJSYMVCGDZCLIO-DILIWIBYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Methoxyphenol
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • Hydroxybenzaldehyde
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Benzaldehyde
  • Anisole
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Aryl-aldehyde
  • Fatty acid ester
  • Alkyl aryl ether
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organooxygen compound
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.5e-10 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP9.22ALOGPS
logP11.94ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity179.86 m³·mol⁻¹ChemAxon
Polarizability73.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+246.99931661259
DarkChem[M-H]-246.77131661259
DeepCCS[M+H]+242.19230932474
DeepCCS[M-H]-239.79630932474
DeepCCS[M-2H]-272.67830932474
DeepCCS[M+Na]+248.12830932474
AllCCS[M+H]+245.732859911
AllCCS[M+H-H2O]+244.832859911
AllCCS[M+NH4]+246.532859911
AllCCS[M+Na]+246.732859911
AllCCS[M-H]-232.432859911
AllCCS[M+Na-2H]-237.632859911
AllCCS[M+HCOO]-243.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.35 minutes32390414
Predicted by Siyang on May 30, 202239.3522 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.62 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5444.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1083.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid439.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid557.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid913.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1760.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1583.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)114.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3652.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1194.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2815.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1326.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid917.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate597.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1009.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hericene BCCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O4733.4Standard polar33892256
Hericene BCCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O4054.2Standard non polar33892256
Hericene BCCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O4374.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hericene B,1TMS,isomer #1CCCCCCCC/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C)=C1C=O4289.7Semi standard non polar33892256
Hericene B,1TBDMS,isomer #1CCCCCCCC/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O4505.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hericene B GC-MS (Non-derivatized) - 70eV, Positivesplash10-0i00-8494350000-d0e9d5ed4460283592322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hericene B GC-MS (1 TMS) - 70eV, Positivesplash10-00ri-9164044000-e38691a7d8e229a356fd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hericene B GC-MS ("Hericene B,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hericene B GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 10V, Positive-QTOFsplash10-0fsi-0253190000-71bff56de90320cfa6a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 20V, Positive-QTOFsplash10-0l70-4963230000-7b1678a6f1c90523eeed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 40V, Positive-QTOFsplash10-06di-9450330000-8dd860dd569009321e7b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 10V, Negative-QTOFsplash10-01q9-0061090000-6976681cff2f7908abb02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 20V, Negative-QTOFsplash10-03e9-0091030000-7d48d41906bcdf8f99a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 40V, Negative-QTOFsplash10-03ec-2093000000-1f5b1ace9c994226c1f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 10V, Positive-QTOFsplash10-001i-3435090000-b753b96183deb68e7f652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 20V, Positive-QTOFsplash10-0fc0-4913000000-88c5fc824af3543ddcb62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 40V, Positive-QTOFsplash10-0fr6-2921000000-e0bc13920d61c8e6e37b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 10V, Negative-QTOFsplash10-001r-0091060000-13efa111b5a32e0282182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 20V, Negative-QTOFsplash10-0ff0-0291010000-ceee1d0714e520da6e172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene B 40V, Negative-QTOFsplash10-0ab9-0190110000-21560b4ec1f91d6382122021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021076
KNApSAcK IDC00023973
Chemspider ID28534151
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753059
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1890241
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.