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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:13 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038484

Secondary Accession Numbers

HMDB38484

Metabolite Identification

Common Name

Auxin b

Description

Auxin b belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a significant number of articles have been published on Auxin b.

Structure

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

HMDB0038484
     RDKit          3D
Auxin b
 52 52  0  0  0  0  0  0  0  0999 V2000
   -3.5134    2.3929    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    1.6790    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.6590    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    3.1024    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    1.0421   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.9871   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.2688   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.4882   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    0.6080   -2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.7920   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.1786    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.1072    1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.3998    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.1387    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    3.2085    2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    1.6683    2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.1014   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.5327   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -3.1750   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -3.3760   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -3.3424    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.3716   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    2.6318    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    1.8023    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    3.3737    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    2.2518   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    0.7007    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.1053    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    3.2245    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    3.4427   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    3.7437    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.7024   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.8706   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -1.3216   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.8735   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -0.8238   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.7840    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    2.1230    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.1492    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    2.0525    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -1.0801    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -2.6123   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -4.2105   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -3.2228   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -2.6022    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -4.4774   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -3.2192   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.3784    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -4.1534    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -3.4519    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.6430   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.5763   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END


  Mrv0541 05061310292D          

 22 22  0  0  0  0            999 V2000
    7.4493    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    3.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038484

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)

> <INCHI_KEY>
MQETZQLZTJUQHR-UHFFFAOYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06615332157791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.746479912

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.8185080179315

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.182430754543482

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0485044478718173

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
87.12609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038484
     RDKit          3D
Auxin b
 52 52  0  0  0  0  0  0  0  0999 V2000
   -3.5134    2.3929    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    1.6790    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.6590    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    3.1024    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    1.0421   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.9871   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.2688   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.4882   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    0.6080   -2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.7920   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.1786    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.1072    1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.3998    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.1387    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    3.2085    2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    1.6683    2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.1014   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.5327   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -3.1750   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -3.3760   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -3.3424    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.3716   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    2.6318    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    1.8023    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    3.3737    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    2.2518   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    0.7007    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.1053    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    3.2245    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    3.4427   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    3.7437    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.7024   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.8706   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -1.3216   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.8735   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -0.8238   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.7840    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    2.1230    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.1492    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    2.0525    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -1.0801    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -2.6123   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -4.2105   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -3.2228   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -2.6022    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -4.4774   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -3.2192   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.3784    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -4.1534    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -3.4519    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.6430   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.5763   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.905   6.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.692   2.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.095   8.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.052   5.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.374   6.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.836   3.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.907   8.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.516   5.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.661   6.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.499  10.239   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.166  10.239   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.502   7.929   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.831  10.239   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7   13   15                                                       
CONECT    8   13   16                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11    3    5   13                                                  
CONECT   12    4    6   15                                                  
CONECT   13    7    8   11                                                  
CONECT   14    9   10   19                                                  
CONECT   15    7   12   16                                                  
CONECT   16    8   15   17                                                  
CONECT   17    9   16   20                                                  
CONECT   18   10   21   22                                                  
CONECT   19   14                                                            
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0038484
HETATM    1  C1  UNL     1      -3.513   2.393   1.709  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.124   1.679   0.427  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.624   1.659   0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.158   3.102   0.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.318   1.042  -1.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.132   0.987  -1.380  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.629  -0.269  -1.233  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.089  -0.488  -1.493  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.668   0.608  -2.171  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.948  -0.792  -0.361  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.062   0.179   0.737  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.939  -0.107   1.574  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.291   1.400   0.951  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.809   2.139   2.161  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.273   3.209   2.540  1.00  0.00           O  
HETATM   16  O4  UNL     1       3.887   1.668   2.896  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.458  -1.101  -0.816  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.538  -2.533  -1.213  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.827  -3.175  -0.652  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.567  -3.376  -0.628  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.558  -3.342   0.869  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.732  -0.372  -1.251  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.632   2.632   2.339  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.272   1.802   2.285  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.004   3.374   1.479  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.572   2.252  -0.433  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.602   0.701   0.426  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.138   1.105   1.077  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.167   3.224   0.689  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.172   3.443  -0.853  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.897   3.744   0.756  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.786   1.702  -1.857  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.700   1.871  -1.673  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.208  -1.322  -2.251  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.065   0.874  -2.906  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.014  -0.824  -0.793  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.884  -1.784   0.118  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.359   2.123   0.116  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.237   1.149   1.237  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.824   2.053   2.829  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.494  -1.080   0.319  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.622  -2.612  -2.294  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.659  -4.211  -0.311  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.615  -3.223  -1.434  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.233  -2.602   0.182  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.328  -4.477  -0.879  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.549  -3.219  -1.048  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.908  -2.378   1.286  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.169  -4.153   1.316  1.00  0.00           H  
HETATM   50  H28 UNL     1      -0.489  -3.452   1.243  1.00  0.00           H  
HETATM   51  H29 UNL     1      -2.586  -0.643  -0.644  1.00  0.00           H  
HETATM   52  H30 UNL     1      -1.863  -0.576  -2.344  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4    5   28
CONECT    4   29   30   31
CONECT    5    6   22   32
CONECT    6    7    7   33
CONECT    7    8   17
CONECT    8    9   10   34
CONECT    9   35
CONECT   10   11   36   37
CONECT   11   12   12   13
CONECT   13   14   38   39
CONECT   14   15   15   16
CONECT   16   40
CONECT   17   18   22   41
CONECT   18   19   20   42
CONECT   19   43   44   45
CONECT   20   21   46   47
CONECT   21   48   49   50
CONECT   22   51   52
END

HMDB0038484
     RDKit          3D
Auxin b
 52 52  0  0  0  0  0  0  0  0999 V2000
   -3.5134    2.3929    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    1.6790    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.6590    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    3.1024    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    1.0421   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.9871   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.2688   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.4882   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    0.6080   -2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.7920   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.1786    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.1072    1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.3998    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.1387    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    3.2085    2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    1.6683    2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.1014   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.5327   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -3.1750   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -3.3760   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -3.3424    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.3716   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    2.6318    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    1.8023    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    3.3737    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    2.2518   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    0.7007    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.1053    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    3.2245    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    3.4427   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    3.7437    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.7024   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.8706   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -1.3216   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.8735   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -0.8238   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.7840    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    2.1230    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.1492    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    2.0525    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -1.0801    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -2.6123   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -4.2105   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -3.2228   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -2.6022    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -4.4774   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -3.2192   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.3784    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -4.1534    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -3.4519    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.6430   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.5763   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[3,5-Bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoate	HMDB

Chemical Formula

C₁₈H₃₀O₄

Average Molecular Weight

310.4284

Monoisotopic Molecular Weight

310.214409448

IUPAC Name

5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid

Traditional Name

5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O

InChI Identifier

InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)

InChI Key

MQETZQLZTJUQHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Medium-chain keto acid
Beta-keto acid
Beta-hydroxy ketone
Keto acid
1,3-dicarbonyl compound
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038484)

Source

Endogenous

Endogenous (HMDB: HMDB0038484)

Plant

Plant (HMDB: HMDB0038484)
Poaceae (HMDB: HMDB0038484)

Animal

Animal (HMDB: HMDB0038484)

Exogenous

Food

Food (HMDB: HMDB0038484)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0038484)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038484)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038484)

Lipid metabolism pathway (HMDB: HMDB0038484)

Cellular process

Cell signaling (HMDB: HMDB0038484)

Biochemical process

Lipid transport (HMDB: HMDB0038484)

Role

Biological role

Energy source (HMDB: HMDB0038484)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038484)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	3.67	ALOGPS
logP	3.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.13 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.225	31661259
DarkChem	[M-H]-	170.788	31661259
DeepCCS	[M+H]+	184.461	30932474
DeepCCS	[M-H]-	182.103	30932474
DeepCCS	[M-2H]-	214.99	30932474
DeepCCS	[M+Na]+	190.555	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.73 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5181 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2549.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	361.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	753.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	697.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1298.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	570.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1655.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	207.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	220.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Auxin b	CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O	3660.4	Standard polar	33892256
Auxin b	CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O	2118.3	Standard non polar	33892256
Auxin b	CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O	2271.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Auxin b,1TMS,isomer #1	CCC(C)C1C=C(C(CC(=O)CC(=O)O)O[Si](C)(C)C)C(C(C)CC)C1	2354.9	Semi standard non polar	33892256
Auxin b,1TMS,isomer #2	CCC(C)C1C=C(C(O)CC(=O)CC(=O)O[Si](C)(C)C)C(C(C)CC)C1	2346.8	Semi standard non polar	33892256
Auxin b,1TMS,isomer #3	CCC(C)C1C=C(C(O)CC(=CC(=O)O)O[Si](C)(C)C)C(C(C)CC)C1	2506.1	Semi standard non polar	33892256
Auxin b,1TMS,isomer #4	CCC(C)C1C=C(C(O)C=C(CC(=O)O)O[Si](C)(C)C)C(C(C)CC)C1	2402.3	Semi standard non polar	33892256
Auxin b,2TMS,isomer #1	CCC(C)C1C=C(C(CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2356.9	Semi standard non polar	33892256
Auxin b,2TMS,isomer #2	CCC(C)C1C=C(C(CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2484.2	Semi standard non polar	33892256
Auxin b,2TMS,isomer #3	CCC(C)C1C=C(C(C=C(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2433.4	Semi standard non polar	33892256
Auxin b,2TMS,isomer #4	CCC(C)C1C=C(C(O)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2421.2	Semi standard non polar	33892256
Auxin b,2TMS,isomer #5	CCC(C)C1C=C(C(O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2382.0	Semi standard non polar	33892256
Auxin b,3TMS,isomer #1	CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2426.4	Semi standard non polar	33892256
Auxin b,3TMS,isomer #1	CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2490.8	Standard non polar	33892256
Auxin b,3TMS,isomer #2	CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2425.4	Semi standard non polar	33892256
Auxin b,3TMS,isomer #2	CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1	2455.9	Standard non polar	33892256
Auxin b,1TBDMS,isomer #1	CCC(C)C1C=C(C(CC(=O)CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2588.4	Semi standard non polar	33892256
Auxin b,1TBDMS,isomer #2	CCC(C)C1C=C(C(O)CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2576.3	Semi standard non polar	33892256
Auxin b,1TBDMS,isomer #3	CCC(C)C1C=C(C(O)CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2737.9	Semi standard non polar	33892256
Auxin b,1TBDMS,isomer #4	CCC(C)C1C=C(C(O)C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2624.4	Semi standard non polar	33892256
Auxin b,2TBDMS,isomer #1	CCC(C)C1C=C(C(CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2803.4	Semi standard non polar	33892256
Auxin b,2TBDMS,isomer #2	CCC(C)C1C=C(C(CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2940.7	Semi standard non polar	33892256
Auxin b,2TBDMS,isomer #3	CCC(C)C1C=C(C(C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2867.1	Semi standard non polar	33892256
Auxin b,2TBDMS,isomer #4	CCC(C)C1C=C(C(O)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2857.9	Semi standard non polar	33892256
Auxin b,2TBDMS,isomer #5	CCC(C)C1C=C(C(O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	2833.0	Semi standard non polar	33892256
Auxin b,3TBDMS,isomer #1	CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	3080.2	Semi standard non polar	33892256
Auxin b,3TBDMS,isomer #1	CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	3066.9	Standard non polar	33892256
Auxin b,3TBDMS,isomer #2	CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	3081.6	Semi standard non polar	33892256
Auxin b,3TBDMS,isomer #2	CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1	3030.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Auxin b GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kbu-9570000000-4734501210d87fe4cfb5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auxin b GC-MS (2 TMS) - 70eV, Positive	splash10-05i9-9334400000-ade579ae941ad83e9292	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auxin b GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auxin b GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Auxin b 10V, Positive-QTOF	splash10-01r6-1092000000-cc83426f0ad53379ae97	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 20V, Positive-QTOF	splash10-00ke-4290000000-6ab97dd979275385f0b6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 40V, Positive-QTOF	splash10-0gb9-9420000000-5f6347ecc63e17d67531	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 10V, Negative-QTOF	splash10-0a4i-2196000000-429609e1565dcba8ecb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 20V, Negative-QTOF	splash10-0a4j-5190000000-b7cc895ce4c427685780	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 40V, Negative-QTOF	splash10-0a4i-9240000000-85b783f53516a14d6b96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 10V, Positive-QTOF	splash10-03di-0898000000-3f6a26f9035616580b02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 20V, Positive-QTOF	splash10-00fr-0910000000-af9852bd03a0b74f1914	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 40V, Positive-QTOF	splash10-0a4l-9210000000-c23c37938948997b0649	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 10V, Negative-QTOF	splash10-00kf-3390000000-633793cd9a954ee16820	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 20V, Negative-QTOF	splash10-0a4l-9182000000-fc7a7ff86c24a672bc54	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auxin b 40V, Negative-QTOF	splash10-0avl-9840000000-f14cccde53fa99594129	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017852

KNApSAcK ID

Not Available

Chemspider ID

93658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

103739

PDB ID

Not Available

ChEBI ID

171925

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Auxin b (HMDB0038484)

MOL for HMDB0038484 (Auxin b)

3D MOL for HMDB0038484 (Auxin b)

3D SDF for HMDB0038484 (Auxin b)

3D-SDF for HMDB0038484 (Auxin b)

PDB for HMDB0038484 (Auxin b)

3D PDB for HMDB0038484 (Auxin b)

SMILES for HMDB0038484 (Auxin b)

INCHI for HMDB0038484 (Auxin b)

Structure for HMDB0038484 (Auxin b)

3D Structure for HMDB0038484 (Auxin b)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra