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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:22 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032868

Secondary Accession Numbers

HMDB32868

Metabolite Identification

Common Name

Triacontanal

Description

Triacontanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, triacontanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Triacontanal.

Structure

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


  Mrv0541 02241214472D          

 31 30  0  0  0  0            999 V2000
    0.7841   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2797   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8487    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6010   -0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

HMDB0032868
     RDKit          3D
Triacontanal
 91 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241214472D          

 31 30  0  0  0  0            999 V2000
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032868

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3

> <INCHI_KEY>
CGNVIRPGBUXJES-UHFFFAOYSA-N

> <FORMULA>
C30H60O

> <MOLECULAR_WEIGHT>
436.7968

> <EXACT_MASS>
436.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
63.43478153339336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontanal

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
12.321927835333334

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
140.5722

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032868
     RDKit          3D
Triacontanal
 91 90  0  0  0  0  0  0  0  0999 V2000
  -13.1722    0.3239    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8341    0.9147   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9192    0.9400    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5742    1.5444    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    1.5427    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383    2.0954    1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    1.3446    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -0.0956    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.8867    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -0.3315   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.0278   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -2.4740   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.7843    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -2.2145    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -2.4517    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.9171   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -2.2424   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.6452   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.1478   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    0.3829   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.0324   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    0.5778   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    0.2921   -2.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    0.8604   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    0.5613   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    1.1408   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9533    0.7680    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2974    1.2112    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4501    0.7472    2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    1.1408    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5351    1.7543    2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9928   -0.5894    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7930    0.1148   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6958    1.0760    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9282    1.9580   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3279    0.3131   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3523    1.4765    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7005   -0.1225    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2042    0.8980   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7982    2.5619    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2205    2.2118    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239    0.5376    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993    1.9658    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3647    3.1756    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976    1.4585   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    1.8372    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -0.1559    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -0.5583    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -1.9666    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480   -0.8256   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    0.7250   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.2177    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.4778   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.9846   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.9808   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152   -2.9208   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.7039    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -3.9282    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -2.6030    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0948    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -2.0435    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.5601    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -2.3852   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.8076   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -3.3364   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -1.8642   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -2.1108   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.9486   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.3574   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.1254   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.4936   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.0268    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    0.3287    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.0961   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    1.7070   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.1433   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -0.8705   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    0.4957   -3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    0.4017   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237    1.9742   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.2026   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112   -0.4440   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142    0.7060   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    2.2302   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885    1.2169    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166   -0.3448    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1294    0.8460    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3633    2.3379    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4471   -0.3800    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    1.0901    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0247    0.8849    4.1933 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  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       1.464  -1.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.464  -0.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.078   0.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.155  -0.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.155  -1.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.389  -2.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.543  -4.161   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.155  -5.086   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.078  -4.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.464  -5.086   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.851  -4.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.238  -4.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.472  -4.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.472  -2.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.238  -1.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.238  -0.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.472   0.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.472   2.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.238   2.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.851   2.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.464   2.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.464   4.316   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.078   5.086   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.155   4.316   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.309   2.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.543   2.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.930   2.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.318   2.157   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.472   0.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.393  -0.462   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.855  -1.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0032868
HETATM    1  C1  UNL     1     -13.172   0.324   0.269  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.834   0.915  -0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.919   0.940   1.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.574   1.544   0.658  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.711   1.543   1.874  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.338   2.095   1.691  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.528   1.345   0.656  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.369  -0.096   1.028  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.569  -0.887   0.023  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.194  -0.331  -0.111  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.303  -1.028  -1.083  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.046  -2.474  -0.804  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.417  -2.784   0.490  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.137  -2.215   0.899  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.117  -2.452   0.147  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.171  -1.917  -1.228  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.532  -2.242  -1.844  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.646  -1.645  -1.056  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.589  -0.148  -0.924  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.714   0.383  -0.107  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.068   0.032  -0.713  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.217   0.578  -2.071  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.479   0.292  -2.755  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.749   0.860  -2.301  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.186   0.561  -0.934  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.632   1.141  -0.703  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.953   0.768   0.707  1.00  0.00           C  
HETATM   28  C28 UNL     1      11.297   1.211   1.180  1.00  0.00           C  
HETATM   29  C29 UNL     1      11.450   0.747   2.620  1.00  0.00           C  
HETATM   30  C30 UNL     1      12.757   1.141   3.180  1.00  0.00           C  
HETATM   31  O1  UNL     1      13.535   1.754   2.501  1.00  0.00           O  
HETATM   32  H1  UNL     1     -12.993  -0.589   0.871  1.00  0.00           H  
HETATM   33  H2  UNL     1     -13.793   0.115  -0.620  1.00  0.00           H  
HETATM   34  H3  UNL     1     -13.696   1.076   0.897  1.00  0.00           H  
HETATM   35  H4  UNL     1     -11.928   1.958  -0.484  1.00  0.00           H  
HETATM   36  H5  UNL     1     -11.328   0.313  -0.904  1.00  0.00           H  
HETATM   37  H6  UNL     1     -11.352   1.477   1.936  1.00  0.00           H  
HETATM   38  H7  UNL     1     -10.700  -0.123   1.348  1.00  0.00           H  
HETATM   39  H8  UNL     1      -9.204   0.898  -0.155  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.798   2.562   0.292  1.00  0.00           H  
HETATM   41  H10 UNL     1      -9.221   2.212   2.628  1.00  0.00           H  
HETATM   42  H11 UNL     1      -8.724   0.538   2.333  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.799   1.966   2.657  1.00  0.00           H  
HETATM   44  H13 UNL     1      -7.365   3.176   1.497  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.898   1.459  -0.364  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.511   1.837   0.684  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.862  -0.156   2.036  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.372  -0.558   1.195  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.567  -1.967   0.285  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.148  -0.826  -0.940  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.307   0.725  -0.496  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.722  -0.218   0.880  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.364  -0.478  -1.222  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.829  -0.985  -2.083  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.653  -2.981  -1.674  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.115  -2.921  -0.713  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.188  -2.704   1.326  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.264  -3.928   0.481  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.913  -2.603   1.965  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.214  -1.095   1.119  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.977  -2.043   0.753  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.338  -3.560   0.134  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.611  -2.385  -1.856  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.030  -0.808  -1.170  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.687  -3.336  -1.873  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.523  -1.864  -2.906  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.730  -2.111  -0.080  1.00  0.00           H  
HETATM   68  H37 UNL     1       3.590  -1.949  -1.607  1.00  0.00           H  
HETATM   69  H38 UNL     1       2.595   0.357  -1.917  1.00  0.00           H  
HETATM   70  H39 UNL     1       1.620   0.125  -0.383  1.00  0.00           H  
HETATM   71  H40 UNL     1       3.606   1.494  -0.065  1.00  0.00           H  
HETATM   72  H41 UNL     1       3.667  -0.027   0.941  1.00  0.00           H  
HETATM   73  H42 UNL     1       5.801   0.329   0.025  1.00  0.00           H  
HETATM   74  H43 UNL     1       5.149  -1.096  -0.798  1.00  0.00           H  
HETATM   75  H44 UNL     1       5.081   1.707  -2.090  1.00  0.00           H  
HETATM   76  H45 UNL     1       4.388   0.143  -2.715  1.00  0.00           H  
HETATM   77  H46 UNL     1       6.564  -0.871  -2.823  1.00  0.00           H  
HETATM   78  H47 UNL     1       6.332   0.496  -3.890  1.00  0.00           H  
HETATM   79  H48 UNL     1       8.559   0.402  -2.989  1.00  0.00           H  
HETATM   80  H49 UNL     1       7.824   1.974  -2.535  1.00  0.00           H  
HETATM   81  H50 UNL     1       7.636   1.203  -0.178  1.00  0.00           H  
HETATM   82  H51 UNL     1       8.211  -0.444  -0.582  1.00  0.00           H  
HETATM   83  H52 UNL     1      10.314   0.706  -1.456  1.00  0.00           H  
HETATM   84  H53 UNL     1       9.573   2.230  -0.838  1.00  0.00           H  
HETATM   85  H54 UNL     1       9.188   1.217   1.361  1.00  0.00           H  
HETATM   86  H55 UNL     1       9.917  -0.345   0.809  1.00  0.00           H  
HETATM   87  H56 UNL     1      12.129   0.846   0.562  1.00  0.00           H  
HETATM   88  H57 UNL     1      11.363   2.338   1.161  1.00  0.00           H  
HETATM   89  H58 UNL     1      11.447  -0.380   2.568  1.00  0.00           H  
HETATM   90  H59 UNL     1      10.592   1.090   3.214  1.00  0.00           H  
HETATM   91  H60 UNL     1      13.025   0.885   4.193  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   31   91
END

HMDB0032868
     RDKit          3D
Triacontanal
 91 90  0  0  0  0  0  0  0  0999 V2000
  -13.1722    0.3239    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8341    0.9147   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9192    0.9400    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5742    1.5444    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    1.5427    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383    2.0954    1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    1.3446    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -0.0956    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.8867    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -0.3315   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.0278   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -2.4740   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.7843    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -2.2145    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -2.4517    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.9171   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -2.2424   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.6452   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.1478   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    0.3829   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.0324   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    0.5778   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    0.2921   -2.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    0.8604   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    0.5613   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    1.1408   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9533    0.7680    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2974    1.2112    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4501    0.7472    2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    1.1408    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5351    1.7543    2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9928   -0.5894    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7930    0.1148   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6958    1.0760    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9282    1.9580   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3279    0.3131   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3523    1.4765    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7005   -0.1225    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2042    0.8980   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7982    2.5619    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2205    2.2118    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239    0.5376    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993    1.9658    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3647    3.1756    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976    1.4585   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    1.8372    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -0.1559    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -0.5583    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -1.9666    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480   -0.8256   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    0.7250   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.2177    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.4778   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.9846   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.9808   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152   -2.9208   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.7039    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -3.9282    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -2.6030    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0948    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -2.0435    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.5601    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -2.3852   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.8076   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -3.3364   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -1.8642   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -2.1108   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.9486   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.3574   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.1254   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.4936   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.0268    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    0.3287    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.0961   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    1.7070   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.1433   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -0.8705   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    0.4957   -3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    0.4017   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237    1.9742   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.2026   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112   -0.4440   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142    0.7060   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    2.2302   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885    1.2169    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166   -0.3448    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1294    0.8460    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3633    2.3379    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4471   -0.3800    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    1.0901    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0247    0.8849    4.1933 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thiacontanal	HMDB

Chemical Formula

C₃₀H₆₀O

Average Molecular Weight

436.7968

Monoisotopic Molecular Weight

436.464416542

IUPAC Name

triacontanal

Traditional Name

triacontanal

CAS Registry Number

22725-63-9

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3

InChI Key

CGNVIRPGBUXJES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:84946 )
2,3-saturated fatty aldehyde (CHEBI:84946 )
a fatty aldehyde (CPD-7888 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032868)
Cell membrane (HMDB: HMDB0032868)

Biofluid or Excreta

Urine (HMDB: HMDB0032868)

Cellular substructure

Extracellular (HMDB: HMDB0032868)
Membrane (HMDB: HMDB0032868)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032868)

Source

Endogenous

Endogenous (HMDB: HMDB0032868)

Plant

Plant (HMDB: HMDB0032868)

Animal

Animal (HMDB: HMDB0032868)

Exogenous

Food

Food (HMDB: HMDB0032868)

Herb and spice

Herb

Chives (FooDB: FOOD00009)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032868)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032868)

Cellular process

Cell signaling (HMDB: HMDB0032868)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032868)

Role

Biological role

Molecular messenger

hormone (HMDB: HMDB0032868)

Nutrient

Nutrient (HMDB: HMDB0032868)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032868)

Emulsifier (HMDB: HMDB0032868)

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	4.5e-09 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	8.7e-06 g/L	ALOGPS
logP	10.8	ALOGPS
logP	12.32	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	140.57 m³·mol⁻¹	ChemAxon
Polarizability	63.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.685	31661259
DarkChem	[M-H]-	220.783	31661259
DeepCCS	[M+H]+	211.437	30932474
DeepCCS	[M-H]-	208.887	30932474
DeepCCS	[M-2H]-	242.09	30932474
DeepCCS	[M+Na]+	217.78	30932474
AllCCS	[M+H]+	236.6	32859911
AllCCS	[M+H-H2O]+	234.8	32859911
AllCCS	[M+NH4]+	238.2	32859911
AllCCS	[M+Na]+	238.7	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	222.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triacontanal	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	3591.2	Standard polar	33892256
Triacontanal	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	3221.4	Standard non polar	33892256
Triacontanal	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	3247.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triacontanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	3415.2	Semi standard non polar	33892256
Triacontanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	3327.7	Standard non polar	33892256
Triacontanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	3649.7	Semi standard non polar	33892256
Triacontanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	3440.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triacontanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-074v-5950000000-0eeda6ae4cfe2538b295	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triacontanal 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 - Triacontanal 10V, Positive-QTOF	splash10-000i-0000900000-1cb31391375b8a23dea8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 20V, Positive-QTOF	splash10-0673-5555900000-6eb92a75d976754213e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 40V, Positive-QTOF	splash10-052f-9666100000-bc2c7797bda485a1c242	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 10V, Negative-QTOF	splash10-000i-0000900000-116b1f554076b16926c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 20V, Negative-QTOF	splash10-000i-1000900000-a8b074cf850059e075e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 40V, Negative-QTOF	splash10-0006-9010100000-343babfad99d32d1b57f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 10V, Negative-QTOF	splash10-000i-0000900000-73b52613311553657a6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 20V, Negative-QTOF	splash10-000i-0000900000-4617ae426caaaabde7fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 40V, Negative-QTOF	splash10-052o-9007400000-26d8625082fd894fb850	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 10V, Positive-QTOF	splash10-000i-3001900000-bc8832c9b9ea3409b25f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 20V, Positive-QTOF	splash10-05n3-9004400000-9ba20ff9ee4e99926aa4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacontanal 40V, Positive-QTOF	splash10-0a4l-9000000000-20bf00ebff2ea26fb4be	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

FDB010847

KNApSAcK ID

C00058033

Chemspider ID

2341444

KEGG Compound ID

Not Available

BioCyc ID

CPD-7888

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084375

PDB ID

Not Available

ChEBI ID

84946

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832191

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 Triacontanal (HMDB0032868)

MOL for HMDB0032868 (Triacontanal)

3D MOL for HMDB0032868 (Triacontanal)

3D SDF for HMDB0032868 (Triacontanal)

3D-SDF for HMDB0032868 (Triacontanal)

PDB for HMDB0032868 (Triacontanal)

3D PDB for HMDB0032868 (Triacontanal)

SMILES for HMDB0032868 (Triacontanal)

INCHI for HMDB0032868 (Triacontanal)

Structure for HMDB0032868 (Triacontanal)

3D Structure for HMDB0032868 (Triacontanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra