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Showing metabocard for Bis(2-methylundecan-2-yl) Disulfide (HMDB0062674)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:27:15 UTC
Update Date2022-03-07 03:17:58 UTC
HMDB IDHMDB0062674
Secondary Accession Numbers
  • HMDB62674
Metabolite Identification
Common NameBis(2-methylundecan-2-yl) Disulfide
Descriptionbis(2-methylundecan-2-yl) disulfide, also known as di-tert-dodecyl disulfide, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. bis(2-methylundecan-2-yl) disulfide is possibly neutral. An organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)


  Mrv1652303231706272D          

 26 25  0  0  0  0            999 V2000
   -8.9565    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2421    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
 15 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
M  END
Download

3D MOL for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)

HMDB0062674
     RDKit          3D
Bis(2-methylundecan-2-yl) Disulfide
 76 75  0  0  0  0  0  0  0  0999 V2000
   -9.6791   -1.8427   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848   -1.2862   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6696   -2.4888   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333   -2.3905   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.7743   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -0.3491   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.1631   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -0.5604    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.2074    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    1.1406    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    2.2053    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    1.5192    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    1.2654    2.2966 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.8654    1.1051 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.2186    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    2.6499   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    3.4772    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    1.9379   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.5668    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.3365    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -0.0235    2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -0.2983    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -1.4154    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989   -1.3507   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -2.5488   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -2.5461   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3053   -2.6079    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343   -0.9638    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3768   -2.1966   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256   -0.5782   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099   -0.7683   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4275   -3.0906   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4294   -3.1142   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -3.4650   -2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6361   -1.9617   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -2.3574   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -1.9181   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.3167   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -0.0625   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.1174   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    1.2588   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.6213    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.6520    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.9294    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.5176    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    3.0098    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.8032    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    1.8659   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.8710    3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    1.5619    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    2.5500    2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.7557   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    3.6050   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.8361   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    4.2690    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    3.2479    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    3.7402    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.1104   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    2.8376   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    1.3734   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.4278    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.4371    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    0.7112    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -0.8299    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    0.8584    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.4443    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    0.6887    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575   -1.4977    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -2.4253    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863   -0.4620   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.4639   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.3956   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -3.4846   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.5503   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -3.2908   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -2.8613   -2.8981 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
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 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
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
M  END
Download

3D SDF for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)


  Mrv1652303231706272D          

 26 25  0  0  0  0            999 V2000
   -8.9565    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2421    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
 15 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
M  END
> <DATABASE_ID>
HMDB0062674

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3

> <INCHI_KEY>
LEDIWWJKWAMGLD-UHFFFAOYSA-N

> <FORMULA>
C24H50S2

> <MOLECULAR_WEIGHT>
402.78

> <EXACT_MASS>
402.335393958

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.6318364937881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
10.572235654666667

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
128.0536

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)

HMDB0062674
     RDKit          3D
Bis(2-methylundecan-2-yl) Disulfide
 76 75  0  0  0  0  0  0  0  0999 V2000
   -9.6791   -1.8427   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848   -1.2862   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6696   -2.4888   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333   -2.3905   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.7743   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -0.3491   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.1631   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -0.5604    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.2074    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    1.1406    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    2.2053    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    1.5192    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    1.2654    2.2966 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.8654    1.1051 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.2186    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    2.6499   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    3.4772    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    1.9379   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.5668    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.3365    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -0.0235    2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -0.2983    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -1.4154    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989   -1.3507   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -2.5488   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -2.5461   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3053   -2.6079    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343   -0.9638    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3768   -2.1966   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256   -0.5782   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099   -0.7683   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4275   -3.0906   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4294   -3.1142   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -3.4650   -2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6361   -1.9617   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -2.3574   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -1.9181   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.3167   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -0.0625   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.1174   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    1.2588   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.6213    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.6520    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.9294    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.5176    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    3.0098    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.8032    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    1.8659   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.8710    3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    1.5619    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    2.5500    2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.7557   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    3.6050   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.8361   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    4.2690    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    3.2479    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    3.7402    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.1104   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    2.8376   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    1.3734   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.4278    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.4371    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    0.7112    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -0.8299    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    0.8584    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.4443    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    0.6887    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575   -1.4977    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -2.4253    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863   -0.4620   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.4639   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.3956   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -3.4846   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.5503   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -3.2908   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -2.8613   -2.8981 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
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 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
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
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 17 57  1  0
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 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
M  END
Download

PDB for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0     -16.719   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.385   1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.052   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.718   1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.384   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.050   1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.717   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.383   1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.049   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.716   1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.946   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.486   3.231   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -3.382   2.667   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      -2.048   1.897   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.055   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.485   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+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   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   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                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END
Download

3D PDB for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)

COMPND    HMDB0062674
HETATM    1  C1  UNL     1      -9.679  -1.843  -0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.385  -1.286  -0.903  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.670  -2.489  -1.384  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.433  -2.391  -2.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.216  -1.774  -1.602  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.255  -0.349  -1.250  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.866   0.163  -0.791  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.389  -0.560   0.401  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.082  -0.207   0.979  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.814   1.141   1.493  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.937   2.205   0.448  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.809   1.519   2.617  1.00  0.00           C  
HETATM   13  S1  UNL     1      -0.191   1.265   2.297  1.00  0.00           S  
HETATM   14  S2  UNL     1       1.447   0.865   1.105  1.00  0.00           S  
HETATM   15  C13 UNL     1       2.181   2.219   0.217  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.244   2.650  -0.891  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.289   3.477   1.125  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.502   1.938  -0.407  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.630   1.567   0.490  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.427   0.337   1.318  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.589  -0.023   2.161  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.899  -0.298   1.584  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.148  -1.415   0.663  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.399  -1.351  -0.612  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.756  -2.549  -1.516  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.230  -2.546  -1.828  1.00  0.00           C  
HETATM   27  H1  UNL     1      -9.305  -2.608   0.470  1.00  0.00           H  
HETATM   28  H2  UNL     1     -10.134  -0.964   0.275  1.00  0.00           H  
HETATM   29  H3  UNL     1     -10.377  -2.197  -0.984  1.00  0.00           H  
HETATM   30  H4  UNL     1      -8.726  -0.578  -1.661  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.910  -0.768  -0.024  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.427  -3.091  -0.433  1.00  0.00           H  
HETATM   33  H7  UNL     1      -8.429  -3.114  -1.947  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.126  -3.465  -2.439  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.636  -1.962  -3.187  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.878  -2.357  -0.689  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.343  -1.918  -2.308  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.537   0.317  -2.121  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.909  -0.063  -0.406  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.195   0.117  -1.664  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.088   1.259  -0.622  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.217  -0.621   1.147  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.278  -1.652   0.080  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.903  -0.929   1.837  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.296  -0.518   0.234  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.143   3.010   0.606  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.880   2.803   0.569  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.821   1.866  -0.588  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.669   0.871   3.493  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.842   1.562   2.227  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.545   2.550   2.931  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.811   2.756  -1.847  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.732   3.605  -0.679  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.490   1.836  -1.072  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.691   4.269   0.478  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.883   3.248   2.008  1.00  0.00           H  
HETATM   57  H31 UNL     1       1.238   3.740   1.364  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.420   1.110  -1.170  1.00  0.00           H  
HETATM   59  H33 UNL     1       3.844   2.838  -0.994  1.00  0.00           H  
HETATM   60  H34 UNL     1       5.522   1.373  -0.178  1.00  0.00           H  
HETATM   61  H35 UNL     1       4.976   2.428   1.120  1.00  0.00           H  
HETATM   62  H36 UNL     1       3.863  -0.437   0.826  1.00  0.00           H  
HETATM   63  H37 UNL     1       3.649   0.711   2.121  1.00  0.00           H  
HETATM   64  H38 UNL     1       5.230  -0.830   2.869  1.00  0.00           H  
HETATM   65  H39 UNL     1       5.732   0.858   2.876  1.00  0.00           H  
HETATM   66  H40 UNL     1       7.625  -0.444   2.454  1.00  0.00           H  
HETATM   67  H41 UNL     1       7.307   0.689   1.157  1.00  0.00           H  
HETATM   68  H42 UNL     1       8.258  -1.498   0.397  1.00  0.00           H  
HETATM   69  H43 UNL     1       6.984  -2.425   1.174  1.00  0.00           H  
HETATM   70  H44 UNL     1       6.586  -0.462  -1.212  1.00  0.00           H  
HETATM   71  H45 UNL     1       5.322  -1.464  -0.452  1.00  0.00           H  
HETATM   72  H46 UNL     1       6.188  -2.396  -2.446  1.00  0.00           H  
HETATM   73  H47 UNL     1       6.431  -3.485  -1.059  1.00  0.00           H  
HETATM   74  H48 UNL     1       8.673  -1.550  -1.752  1.00  0.00           H  
HETATM   75  H49 UNL     1       8.793  -3.291  -1.228  1.00  0.00           H  
HETATM   76  H50 UNL     1       8.350  -2.861  -2.898  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   12   13
CONECT   11   46   47   48
CONECT   12   49   50   51
CONECT   13   14
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   52   53   54
CONECT   17   55   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   74   75   76
END
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SMILES for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)

CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
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INCHI for HMDB0062674 (Bis(2-methylundecan-2-yl) Disulfide)

InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecaneChEBI
Di-tert-dodecyl disulfideChEBI
DitertiarydodecyldisulfideChEBI
2-Methyl-2-[(2-methylundecan-2-yl)disulphanyl]undecaneGenerator
Di-tert-dodecyl disulphideGenerator
DitertiarydodecyldisulphideGenerator
Bis(2-methylundecan-2-yl) disulphideGenerator
Chemical FormulaC24H50S2
Average Molecular Weight402.78
Monoisotopic Molecular Weight402.335393958
IUPAC Name2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane
Traditional Name2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
InChI Identifier
InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3
InChI KeyLEDIWWJKWAMGLD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.1e-06 g/lALOGPS
LogP10.01ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.01ALOGPS
logP10.57ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity128.05 m³·mol⁻¹ChemAxon
Polarizability53.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+201.88431661259
DarkChem[M-H]-196.87831661259
DeepCCS[M+H]+206.1230932474
DeepCCS[M-H]-203.76330932474
DeepCCS[M-2H]-236.64730932474
DeepCCS[M+Na]+212.33530932474
AllCCS[M+H]+224.432859911
AllCCS[M+H-H2O]+222.932859911
AllCCS[M+NH4]+225.732859911
AllCCS[M+Na]+226.132859911
AllCCS[M-H]-193.332859911
AllCCS[M+Na-2H]-196.332859911
AllCCS[M+HCOO]-199.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bis(2-methylundecan-2-yl) DisulfideCCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC2898.7Standard polar33892256
Bis(2-methylundecan-2-yl) DisulfideCCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC2685.8Standard non polar33892256
Bis(2-methylundecan-2-yl) DisulfideCCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC2678.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-7945000000-93959f20cf005a7d836b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 10V, Positive-QTOFsplash10-0udi-0220900000-44f7c19c096f5da4e2502017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 20V, Positive-QTOFsplash10-0gbi-7950400000-acf53e4e6fa745a325d42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 40V, Positive-QTOFsplash10-0udu-9530000000-0e5c0aa414cc4dc9a0db2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 10V, Negative-QTOFsplash10-0udi-0110900000-3510684fbc453868d4f92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 20V, Negative-QTOFsplash10-0udi-0980400000-9af96230ff6dcde446df2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 40V, Negative-QTOFsplash10-014i-1951000000-321bad3f6e84747d4f7d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 10V, Positive-QTOFsplash10-0udi-0000900000-491a5708e309b2d79f962021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 20V, Positive-QTOFsplash10-0udi-7796400000-4615560685ef69c5fcda2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 40V, Positive-QTOFsplash10-0596-9200000000-8ec3f522e0eaba4628fa2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 10V, Negative-QTOFsplash10-0udi-0010900000-e99978461e57a895d3c22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 20V, Negative-QTOFsplash10-0udi-0140900000-d876e04a51966bcce6ec2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methylundecan-2-yl) Disulfide 40V, Negative-QTOFsplash10-0udi-0059800000-a1bf945b2c1e670dacee2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound117981
PDB IDNot Available
ChEBI ID84283
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available