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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:14 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029885

Secondary Accession Numbers

HMDB29885

Metabolite Identification

Common Name

Sorbitan laurate

Description

Sorbitan laurate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Sorbitan laurate.

Structure

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

HMDB0029885
     RDKit          3D
Sorbitan laurate
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.3200    2.0379    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.2401    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.1870    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.1795   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.2294   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.0930   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.4975   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.3022   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.4897   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.1914   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.3530   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -0.8424    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.1506    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.0100    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.4479    1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    1.3392    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    1.7142    3.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.5604    1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    1.3135    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553    1.6687    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    0.3645    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4916   -0.5678    0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928    0.0282    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.3400    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    1.5329    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    2.0100    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    3.0459    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.4415    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    1.6477   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.3588    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -0.4174    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -2.2244    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.0903    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.2738   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -2.2509   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.7227   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.4740   -3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.0331   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    1.4043   -2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    0.3582   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -0.6849   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.2325   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.2388   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -3.1170   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.4936   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.4804   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.9774   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.9424    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.4680    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    2.2643    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.5573    3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -0.3134    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358    1.8819    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    2.4575    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733    0.5158   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -1.1337    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.5787   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -1.5625   -0.6119 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END


  Mrv0541 05061304532D          

 24 24  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029885

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <INCHI_KEY>
LWZFANDGMFTDAV-UHFFFAOYSA-N

> <FORMULA>
C18H34O6

> <MOLECULAR_WEIGHT>
346.459

> <EXACT_MASS>
346.23553882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05278317364861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.5744639660000006

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472613395945103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74629378056699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522596966141043

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
90.08089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monolaurate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029885
     RDKit          3D
Sorbitan laurate
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.3200    2.0379    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.2401    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.1870    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.1795   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.2294   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.0930   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.4975   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.3022   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.4897   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.1914   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.3530   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -0.8424    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.1506    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.0100    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.4479    1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    1.3392    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    1.7142    3.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.5604    1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    1.3135    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553    1.6687    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    0.3645    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4916   -0.5678    0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928    0.0282    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.3400    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    1.5329    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    2.0100    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    3.0459    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.4415    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    1.6477   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.3588    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -0.4174    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -2.2244    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.0903    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.2738   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -2.2509   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.7227   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.4740   -3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.0331   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    1.4043   -2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    0.3582   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -0.6849   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.2325   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.2388   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -3.1170   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.4936   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.4804   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.9774   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.9424    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.4680    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    2.2643    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.5573    3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -0.3134    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358    1.8819    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    2.4575    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733    0.5158   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -1.1337    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.5787   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -1.5625   -0.6119 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  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      -4.054  19.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.721  18.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.387  19.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.053  18.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.280  19.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.614  18.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.948  19.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.282  18.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.615  19.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.949  18.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.283  19.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.618  16.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.284  18.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.388  17.847   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.617  19.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.616  18.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.358  18.991   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.951  18.365   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.920  18.008   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.617  20.675   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.616  16.825   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.678  20.498   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.950  19.135   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.112  16.833   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   16                                                       
CONECT   12   14   24                                                       
CONECT   13   15   23                                                       
CONECT   14   12   17   19                                                  
CONECT   15   13   18   20                                                  
CONECT   16   11   21   23                                                  
CONECT   17   14   18   22                                                  
CONECT   18   15   17   24                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   13   16                                                       
CONECT   24   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0029885
HETATM    1  C1  UNL     1       6.320   2.038   1.266  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.261   1.240   0.455  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.617  -0.187   0.579  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.741  -1.179  -0.075  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.584  -1.229  -1.538  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.034  -0.093  -2.272  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.728   0.497  -1.952  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.481  -0.302  -2.075  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.317  -1.490  -1.202  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.015  -2.191  -1.450  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.210  -1.353  -1.207  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.368  -0.842   0.168  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.548  -1.151   1.061  1.00  0.00           O  
HETATM   14  O2  UNL     1      -2.439  -0.010   0.477  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.539   0.448   1.811  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.746   1.339   2.014  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.712   1.714   3.377  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.031   0.560   1.828  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.133   1.313   2.140  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.755   1.669   0.965  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.667   0.364   0.160  1.00  0.00           C  
HETATM   22  O5  UNL     1      -7.492  -0.568   0.760  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.193   0.028   0.427  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.056  -1.340   0.357  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.342   1.533   2.249  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.284   2.010   0.733  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.898   3.046   1.387  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.258   1.442   0.934  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.259   1.648  -0.555  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.704  -0.359   0.251  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.681  -0.417   1.702  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.069  -2.224   0.262  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.701  -1.090   0.382  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.717  -1.274  -1.915  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.247  -2.251  -1.876  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.794   0.723  -2.427  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.887  -0.474  -3.383  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.758   1.033  -0.945  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.619   1.404  -2.653  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.576   0.358  -1.905  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.438  -0.685  -3.141  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.097  -2.232  -1.422  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.396  -1.239  -0.110  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.021  -3.117  -0.838  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.012  -2.494  -2.521  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.227  -0.480  -1.901  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.128  -1.977  -1.473  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.615   0.942   2.116  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.696  -0.468   2.436  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.710   2.264   1.433  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.226   2.557   3.455  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.971  -0.313   2.540  1.00  0.00           H  
HETATM   53  H29 UNL     1      -7.836   1.882   1.087  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.208   2.458   0.439  1.00  0.00           H  
HETATM   55  H31 UNL     1      -6.873   0.516  -0.900  1.00  0.00           H  
HETATM   56  H32 UNL     1      -6.984  -1.134   1.403  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.556   0.579  -0.308  1.00  0.00           H  
HETATM   58  H34 UNL     1      -4.907  -1.562  -0.612  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   48   49
CONECT   16   17   18   50
CONECT   17   51
CONECT   18   19   23   52
CONECT   19   20
CONECT   20   21   53   54
CONECT   21   22   23   55
CONECT   22   56
CONECT   23   24   57
CONECT   24   58
END

HMDB0029885
     RDKit          3D
Sorbitan laurate
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.3200    2.0379    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.2401    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.1870    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.1795   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.2294   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.0930   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.4975   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.3022   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.4897   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.1914   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.3530   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -0.8424    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.1506    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.0100    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.4479    1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    1.3392    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    1.7142    3.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.5604    1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    1.3135    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553    1.6687    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    0.3645    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4916   -0.5678    0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928    0.0282    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.3400    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    1.5329    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    2.0100    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    3.0459    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.4415    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    1.6477   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.3588    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -0.4174    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -2.2244    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.0903    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.2738   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -2.2509   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.7227   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.4740   -3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.0331   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    1.4043   -2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    0.3582   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -0.6849   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.2325   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.2388   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -3.1170   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.4936   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.4804   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.9774   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.9424    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.4680    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    2.2643    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.5573    3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -0.3134    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358    1.8819    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    2.4575    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733    0.5158   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -1.1337    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.5787   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -1.5625   -0.6119 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sorbitan lauric acid	Generator
1,4-anhydro-6-O-Dodecanoyl-D-glucitol	HMDB
D-Glucitol, 1,4-anhydro-, 6-dodecanoate	HMDB
e493	HMDB
Sorbester P12	HMDB
Sorbitan laurate, inn	HMDB
Sorbitan monolaurate (NF)	HMDB
Sorbitan monolaurate, ban, usan	HMDB
Sorbitan, monododecanoate	HMDB
Span 20	HMDB
Sorbitan monolaurate	MeSH

Chemical Formula

C₁₈H₃₄O₆

Average Molecular Weight

346.459

Monoisotopic Molecular Weight

346.23553882

IUPAC Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate

Traditional Name

sorbitan monolaurate

CAS Registry Number

1338-39-2

SMILES

CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

InChI Key

LWZFANDGMFTDAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	3.12	ALOGPS
logP	2.57	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	90.08 m³·mol⁻¹	ChemAxon
Polarizability	40.05 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]+	186.249	31661259
DarkChem	[M-H]-	185.299	31661259
DeepCCS	[M+H]+	188.483	30932474
DeepCCS	[M-H]-	185.933	30932474
DeepCCS	[M-2H]-	219.137	30932474
DeepCCS	[M+Na]+	195.183	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	191.2	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.	7.17 minutes	32390414
Predicted by Siyang on May 30, 2022	13.462 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan laurate	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3455.7	Standard polar	33892256
Sorbitan laurate	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	2532.3	Standard non polar	33892256
Sorbitan laurate	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	2602.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan laurate,1TMS,isomer #1	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O	2690.9	Semi standard non polar	33892256
Sorbitan laurate,1TMS,isomer #2	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O	2714.0	Semi standard non polar	33892256
Sorbitan laurate,1TMS,isomer #3	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C	2723.1	Semi standard non polar	33892256
Sorbitan laurate,2TMS,isomer #1	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O	2762.5	Semi standard non polar	33892256
Sorbitan laurate,2TMS,isomer #2	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C	2761.3	Semi standard non polar	33892256
Sorbitan laurate,2TMS,isomer #3	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	2759.5	Semi standard non polar	33892256
Sorbitan laurate,3TMS,isomer #1	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	2768.3	Semi standard non polar	33892256
Sorbitan laurate,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O	2929.6	Semi standard non polar	33892256
Sorbitan laurate,1TBDMS,isomer #2	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	2951.2	Semi standard non polar	33892256
Sorbitan laurate,1TBDMS,isomer #3	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	2963.1	Semi standard non polar	33892256
Sorbitan laurate,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3207.8	Semi standard non polar	33892256
Sorbitan laurate,2TBDMS,isomer #2	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3205.7	Semi standard non polar	33892256
Sorbitan laurate,2TBDMS,isomer #3	CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3217.0	Semi standard non polar	33892256
Sorbitan laurate,3TBDMS,isomer #1	CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3434.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00to-9443000000-05beada98556bcd93256	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (3 TMS) - 70eV, Positive	splash10-00l2-9642150000-bb30210621fd0e4e03e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - Sorbitan laurate 10V, Positive-QTOF	splash10-002b-0819000000-8e606736409e4d1e4140	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Positive-QTOF	splash10-002b-1911000000-fe580ca31c3978f63903	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Positive-QTOF	splash10-000e-9600000000-a2a61434390e62e6f494	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 10V, Negative-QTOF	splash10-0f7k-0902000000-82b591310fedcda86ff5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Negative-QTOF	splash10-000t-0900000000-db55f63b0732bf6ea2fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Negative-QTOF	splash10-0f7p-7900000000-b8a097a44350c51d9bac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 10V, Negative-QTOF	splash10-0002-1609000000-f67928354661fe95fed0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Negative-QTOF	splash10-0f6y-9520000000-55fcfd258e8d3b001552	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Negative-QTOF	splash10-052e-9710000000-71781953c87269166d6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 10V, Positive-QTOF	splash10-0002-3519000000-782f31f746d278beabb7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Positive-QTOF	splash10-0002-9511000000-381cf1abb9e28652eaac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Positive-QTOF	splash10-052f-9000000000-e34f5754187127890055	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001120

KNApSAcK ID

Not Available

Chemspider ID

308317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sorbitan monolaurate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 Sorbitan laurate (HMDB0029885)

MOL for HMDB0029885 (Sorbitan laurate)

3D MOL for HMDB0029885 (Sorbitan laurate)

3D SDF for HMDB0029885 (Sorbitan laurate)

3D-SDF for HMDB0029885 (Sorbitan laurate)

PDB for HMDB0029885 (Sorbitan laurate)

3D PDB for HMDB0029885 (Sorbitan laurate)

SMILES for HMDB0029885 (Sorbitan laurate)

INCHI for HMDB0029885 (Sorbitan laurate)

Structure for HMDB0029885 (Sorbitan laurate)

3D Structure for HMDB0029885 (Sorbitan laurate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra