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Showing metabocard for Chaps (HMDB0249881)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:47:39 UTC
Update Date2021-09-26 23:01:00 UTC
HMDB IDHMDB0249881
Secondary Accession NumbersNone
Metabolite Identification
Common NameChaps
Description75621-03-3 belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review very few articles have been published on 75621-03-3. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chaps is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chaps is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249881 (Chaps)


  Mrv1652309112108472D          

 42 45  0  0  0  0            999 V2000
   -4.8300   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  11   1  20  -1
M  END
Download

3D MOL for HMDB0249881 (Chaps)

HMDB0249882
     RDKit          3D
CHAPS 100 mM solution
100103  0  0  0  0  0  0  0  0999 V2000
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 42100  1  0
M  CHG  2  11   1  20  -1
M  END
Download

3D SDF for HMDB0249881 (Chaps)


  Mrv1652309112108472D          

 42 45  0  0  0  0            999 V2000
   -4.8300   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -2.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -2.6436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2983   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -2.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -3.3581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2092   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0161   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2711   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7190   -3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740   -3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7810   -4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3330   -3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0780   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1400   -3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670   -3.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -3.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -3.1187    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  2  0  0  0  0
  5  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
 11 13  1  0  0  0  0
 11 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  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
  2 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
 21 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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 30 40  1  0  0  0  0
 26 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2  11   1  20  -1
M  END
> <DATABASE_ID>
HMDB0249881

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)

> <INCHI_KEY>
UMCMPZBLKLEWAF-UHFFFAOYSA-N

> <FORMULA>
C32H58N2O7S

> <MOLECULAR_WEIGHT>
614.88

> <EXACT_MASS>
614.39647339

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.74916762894188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{dimethyl[3-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propyl]azaniumyl}propane-1-sulfonate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-1.4261607633536595

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.500523152540637

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8072949994771736

> <JCHEM_PKA_STRONGEST_BASIC>
-0.01378662105553019

> <JCHEM_POLAR_SURFACE_AREA>
146.99

> <JCHEM_REFRACTIVITY>
174.7363

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{dimethyl[3-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propyl]ammonio}propane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249881 (Chaps)

HMDB0249882
     RDKit          3D
CHAPS 100 mM solution
100103  0  0  0  0  0  0  0  0999 V2000
   -0.1025   -1.2246    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -1.2843    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.0656    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    0.1093    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.9449   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -1.8600   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -1.0314    0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -2.0889   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -1.9868    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -0.6897   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517   -0.5400    0.4367 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.6249   -1.0982    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4702   -1.0783   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102    0.9087    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583    1.6577   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    3.1265   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    3.5462   -0.1369 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.1443    2.9389   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5892    3.0144    1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4124    5.2313   -0.0360 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4526   -1.6905    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -1.7447   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -1.8449   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.7923   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.7297   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666   -0.5344   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -1.5677   -2.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -0.4792   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3927    0.6259   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246    1.9334   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2393    2.9055   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628    4.2060   -0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2132    2.4877    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8428    1.9718    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241    0.6548    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0081   -0.4397    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    0.5608    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    0.7812    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    0.0128    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -0.5340    2.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -1.1165    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -2.2179    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -2.0590    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.2505    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -1.5221    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -2.1172    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.1111   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    0.8913    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.3920    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    1.0405   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.3007    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -3.0526    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -2.1433   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -2.8494    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -2.0438    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093    0.1280    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438   -0.5954   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555   -2.2087    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -0.6384    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699   -0.8765    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231   -0.5761   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4403   -0.9855    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546   -2.1739   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8113    1.0227    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    1.2604    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513    1.3292   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    1.4093   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914    3.6313   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613    3.5040    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -2.8128    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -0.8169   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -2.5774   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -1.5936   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -2.8509   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.1899   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165   -1.6008   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    0.4346   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210   -2.3786   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -1.4649   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5347   -0.2300   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348    0.4354   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    1.7519   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235    2.3648   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2773    2.8859   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759    4.1818   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844    3.4004    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0110    1.7712    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209    1.8664    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157    2.7401    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0386   -1.4305    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4210   -0.5719    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0887   -0.2458    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.3778   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    0.6970    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    1.8960    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    0.7306    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.1784    3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658   -1.8046    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -2.9718    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -2.7445    1.7131 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  2 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
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 21  1  0
 41 24  1  0
 37 25  1  0
 35 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  CHG  2  11   1  20  -1
M  END
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PDB for HMDB0249881 (Chaps)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.016  -6.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.016  -4.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.349  -4.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.015  -4.165   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.015  -2.625   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.681  -4.935   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.348  -4.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.014  -4.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.320  -4.165   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.653  -4.935   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0       2.423  -3.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.883  -6.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.987  -5.705   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.321  -4.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.655  -5.705   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       6.988  -4.935   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       8.322  -4.165   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.218  -3.601   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.758  -6.268   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0     -10.350  -4.165   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.511  -2.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.017  -2.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.787  -3.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.757  -4.791   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.232  -6.256   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.739  -6.576   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.769  -5.431   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.293  -3.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.324  -2.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.830  -3.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.306  -4.607   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.276  -5.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.751  -7.216   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.258  -7.536   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.288  -6.392   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.812  -4.927   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -20.795  -6.712   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -15.245  -6.896   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -14.848  -1.358   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.202  -7.400   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.612  -5.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    2   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   21   26   42                                             
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   28   34   39                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36                                                            
CONECT   39   33                                                            
CONECT   40   30                                                            
CONECT   41   26                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END
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3D PDB for HMDB0249881 (Chaps)

COMPND    HMDB0249882
HETATM    1  C1  UNL     1      -0.103  -1.225   2.131  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.151  -1.284   0.600  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.507  -0.066   0.007  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.947   0.109   0.394  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.863  -0.945  -0.034  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.438  -1.860  -0.798  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.217  -1.031   0.341  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.082  -2.089  -0.108  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.474  -1.987   0.412  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.111  -0.690  -0.030  1.00  0.00           C  
HETATM   11  N2  UNL     1       8.452  -0.540   0.437  1.00  0.00           N1+
HETATM   12  C9  UNL     1       8.625  -1.098   1.766  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.470  -1.078  -0.406  1.00  0.00           C  
HETATM   14  C11 UNL     1       8.710   0.909   0.592  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.358   1.658  -0.637  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.566   3.127  -0.489  1.00  0.00           C  
HETATM   17  S1  UNL     1      10.227   3.546  -0.137  1.00  0.00           S  
HETATM   18  O2  UNL     1      11.144   2.939  -1.134  1.00  0.00           O  
HETATM   19  O3  UNL     1      10.589   3.014   1.247  1.00  0.00           O  
HETATM   20  O4  UNL     1      10.412   5.231  -0.036  1.00  0.00           O1-
HETATM   21  C14 UNL     1      -1.453  -1.690   0.076  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.370  -1.745  -1.464  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.875  -1.845  -1.858  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.386  -0.792  -0.942  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.847  -0.730  -0.708  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.567  -0.534  -2.052  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.305  -1.568  -2.922  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.061  -0.479  -1.792  1.00  0.00           C  
HETATM   29  C21 UNL     1      -7.393   0.626  -0.845  1.00  0.00           C  
HETATM   30  C22 UNL     1      -7.425   1.933  -1.569  1.00  0.00           C  
HETATM   31  C23 UNL     1      -8.239   2.906  -0.737  1.00  0.00           C  
HETATM   32  O6  UNL     1      -7.763   4.206  -0.838  1.00  0.00           O  
HETATM   33  C24 UNL     1      -8.213   2.488   0.727  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.843   1.972   1.096  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.524   0.655   0.397  1.00  0.00           C  
HETATM   36  C27 UNL     1      -7.008  -0.440   1.306  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.064   0.561   0.052  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.177   0.781   1.201  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.911   0.013   1.320  1.00  0.00           C  
HETATM   40  O7  UNL     1      -2.959  -0.534   2.637  1.00  0.00           O  
HETATM   41  C31 UNL     1      -2.726  -1.117   0.398  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.659  -2.218   0.972  1.00  0.00           C  
HETATM   43  H1  UNL     1      -0.730  -2.059   2.491  1.00  0.00           H  
HETATM   44  H2  UNL     1      -0.265  -0.250   2.555  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.936  -1.522   2.487  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.551  -2.117   0.374  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.542  -0.111  -1.113  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.010   0.891   0.232  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.075   0.392   1.461  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.276   1.040  -0.164  1.00  0.00           H  
HETATM   51  H9  UNL     1       4.602  -0.301   0.969  1.00  0.00           H  
HETATM   52  H10 UNL     1       4.648  -3.053   0.229  1.00  0.00           H  
HETATM   53  H11 UNL     1       5.119  -2.143  -1.219  1.00  0.00           H  
HETATM   54  H12 UNL     1       7.051  -2.849   0.020  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.522  -2.044   1.518  1.00  0.00           H  
HETATM   56  H14 UNL     1       6.509   0.128   0.449  1.00  0.00           H  
HETATM   57  H15 UNL     1       7.044  -0.595  -1.112  1.00  0.00           H  
HETATM   58  H16 UNL     1       8.556  -2.209   1.719  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.947  -0.638   2.489  1.00  0.00           H  
HETATM   60  H18 UNL     1       9.670  -0.876   2.102  1.00  0.00           H  
HETATM   61  H19 UNL     1       9.623  -0.576  -1.367  1.00  0.00           H  
HETATM   62  H20 UNL     1      10.440  -0.986   0.159  1.00  0.00           H  
HETATM   63  H21 UNL     1       9.355  -2.174  -0.575  1.00  0.00           H  
HETATM   64  H22 UNL     1       9.811   1.023   0.774  1.00  0.00           H  
HETATM   65  H23 UNL     1       8.127   1.260   1.442  1.00  0.00           H  
HETATM   66  H24 UNL     1       8.951   1.329  -1.530  1.00  0.00           H  
HETATM   67  H25 UNL     1       7.302   1.409  -0.910  1.00  0.00           H  
HETATM   68  H26 UNL     1       8.291   3.631  -1.454  1.00  0.00           H  
HETATM   69  H27 UNL     1       7.861   3.504   0.315  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.506  -2.813   0.323  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.054  -0.817  -1.920  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.793  -2.577  -1.839  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.969  -1.594  -2.934  1.00  0.00           H  
HETATM   74  H32 UNL     1      -3.254  -2.851  -1.707  1.00  0.00           H  
HETATM   75  H33 UNL     1      -3.054   0.190  -1.327  1.00  0.00           H  
HETATM   76  H34 UNL     1      -5.317  -1.601  -0.260  1.00  0.00           H  
HETATM   77  H35 UNL     1      -5.265   0.435  -2.444  1.00  0.00           H  
HETATM   78  H36 UNL     1      -5.821  -2.379  -2.690  1.00  0.00           H  
HETATM   79  H37 UNL     1      -7.465  -1.465  -1.479  1.00  0.00           H  
HETATM   80  H38 UNL     1      -7.535  -0.230  -2.773  1.00  0.00           H  
HETATM   81  H39 UNL     1      -8.435   0.435  -0.474  1.00  0.00           H  
HETATM   82  H40 UNL     1      -7.897   1.752  -2.561  1.00  0.00           H  
HETATM   83  H41 UNL     1      -6.424   2.365  -1.767  1.00  0.00           H  
HETATM   84  H42 UNL     1      -9.277   2.886  -1.088  1.00  0.00           H  
HETATM   85  H43 UNL     1      -6.876   4.182  -1.291  1.00  0.00           H  
HETATM   86  H44 UNL     1      -8.384   3.400   1.314  1.00  0.00           H  
HETATM   87  H45 UNL     1      -9.011   1.771   0.960  1.00  0.00           H  
HETATM   88  H46 UNL     1      -6.821   1.866   2.199  1.00  0.00           H  
HETATM   89  H47 UNL     1      -6.116   2.740   0.789  1.00  0.00           H  
HETATM   90  H48 UNL     1      -7.039  -1.430   0.799  1.00  0.00           H  
HETATM   91  H49 UNL     1      -6.421  -0.572   2.221  1.00  0.00           H  
HETATM   92  H50 UNL     1      -8.089  -0.246   1.569  1.00  0.00           H  
HETATM   93  H51 UNL     1      -4.894   1.378  -0.717  1.00  0.00           H  
HETATM   94  H52 UNL     1      -4.834   0.697   2.128  1.00  0.00           H  
HETATM   95  H53 UNL     1      -3.942   1.896   1.223  1.00  0.00           H  
HETATM   96  H54 UNL     1      -2.070   0.731   1.368  1.00  0.00           H  
HETATM   97  H55 UNL     1      -3.089   0.178   3.301  1.00  0.00           H  
HETATM   98  H56 UNL     1      -4.466  -1.805   1.569  1.00  0.00           H  
HETATM   99  H57 UNL     1      -3.902  -2.972   0.229  1.00  0.00           H  
HETATM  100  H58 UNL     1      -2.983  -2.745   1.713  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   21   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    6    7
CONECT    7    8   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   13   14
CONECT   12   58   59   60
CONECT   13   61   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   68   69
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   21   22   41   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   41   75
CONECT   25   26   37   76
CONECT   26   27   28   77
CONECT   27   78
CONECT   28   29   79   80
CONECT   29   30   35   81
CONECT   30   31   82   83
CONECT   31   32   33   84
CONECT   32   85
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   37
CONECT   36   90   91   92
CONECT   37   38   93
CONECT   38   39   94   95
CONECT   39   40   41   96
CONECT   40   97
CONECT   41   42
CONECT   42   98   99  100
END
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SMILES for HMDB0249881 (Chaps)

CC(CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
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INCHI for HMDB0249881 (Chaps)

InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC32H58N2O7S
Average Molecular Weight614.88
Monoisotopic Molecular Weight614.39647339
IUPAC Name3-{dimethyl[3-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propyl]azaniumyl}propane-1-sulfonate
Traditional Name3-{dimethyl[3-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propyl]ammonio}propane-1-sulfonate
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChI Identifier
InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)
InChI KeyUMCMPZBLKLEWAF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentTrihydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Trihydroxy bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Cyclic alcohol
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Polyol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Amine
  • Carbonyl group
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.03ALOGPS
logP-1.4ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)-0.81ChemAxon
pKa (Strongest Basic)-0.014ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area146.99 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity174.74 m³·mol⁻¹ChemAxon
Polarizability70.75 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-258.57130932474
DeepCCS[M+Na]+233.75230932474
AllCCS[M+H]+243.432859911
AllCCS[M+H-H2O]+242.832859911
AllCCS[M+NH4]+243.932859911
AllCCS[M+Na]+244.132859911
AllCCS[M-H]-234.732859911
AllCCS[M+Na-2H]-237.932859911
AllCCS[M+HCOO]-241.532859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chaps,1TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5048.8Semi standard non polar33892256
Chaps,1TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C4976.4Standard non polar33892256
Chaps,1TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5593.0Standard polar33892256
Chaps,1TMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5093.5Semi standard non polar33892256
Chaps,1TMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4994.3Standard non polar33892256
Chaps,1TMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5661.1Standard polar33892256
Chaps,1TMS,isomer #3CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5035.0Semi standard non polar33892256
Chaps,1TMS,isomer #3CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4983.6Standard non polar33892256
Chaps,1TMS,isomer #3CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5565.9Standard polar33892256
Chaps,1TMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C5036.7Semi standard non polar33892256
Chaps,1TMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C5037.8Standard non polar33892256
Chaps,1TMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C5707.5Standard polar33892256
Chaps,2TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4992.2Semi standard non polar33892256
Chaps,2TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5074.4Standard non polar33892256
Chaps,2TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5454.1Standard polar33892256
Chaps,2TMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4912.7Semi standard non polar33892256
Chaps,2TMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5060.8Standard non polar33892256
Chaps,2TMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5353.4Standard polar33892256
Chaps,2TMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C4924.8Semi standard non polar33892256
Chaps,2TMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5108.1Standard non polar33892256
Chaps,2TMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5522.3Standard polar33892256
Chaps,2TMS,isomer #4CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4961.3Semi standard non polar33892256
Chaps,2TMS,isomer #4CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5077.5Standard non polar33892256
Chaps,2TMS,isomer #4CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5430.3Standard polar33892256
Chaps,2TMS,isomer #5CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5008.3Semi standard non polar33892256
Chaps,2TMS,isomer #5CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5125.8Standard non polar33892256
Chaps,2TMS,isomer #5CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5587.6Standard polar33892256
Chaps,2TMS,isomer #6CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4948.5Semi standard non polar33892256
Chaps,2TMS,isomer #6CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5112.5Standard non polar33892256
Chaps,2TMS,isomer #6CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5491.5Standard polar33892256
Chaps,3TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4794.8Semi standard non polar33892256
Chaps,3TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5158.2Standard non polar33892256
Chaps,3TMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5143.8Standard polar33892256
Chaps,3TMS,isomer #2CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4834.8Semi standard non polar33892256
Chaps,3TMS,isomer #2CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5203.4Standard non polar33892256
Chaps,3TMS,isomer #2CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5336.8Standard polar33892256
Chaps,3TMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4800.4Semi standard non polar33892256
Chaps,3TMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5189.0Standard non polar33892256
Chaps,3TMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5228.8Standard polar33892256
Chaps,3TMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4843.6Semi standard non polar33892256
Chaps,3TMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5204.4Standard non polar33892256
Chaps,3TMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5304.9Standard polar33892256
Chaps,1TBDMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5265.7Semi standard non polar33892256
Chaps,1TBDMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5233.7Standard non polar33892256
Chaps,1TBDMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5661.7Standard polar33892256
Chaps,1TBDMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5309.5Semi standard non polar33892256
Chaps,1TBDMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5248.4Standard non polar33892256
Chaps,1TBDMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5720.9Standard polar33892256
Chaps,1TBDMS,isomer #3CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5250.5Semi standard non polar33892256
Chaps,1TBDMS,isomer #3CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5242.9Standard non polar33892256
Chaps,1TBDMS,isomer #3CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5635.9Standard polar33892256
Chaps,1TBDMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C5244.4Semi standard non polar33892256
Chaps,1TBDMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C5297.4Standard non polar33892256
Chaps,1TBDMS,isomer #4CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C5766.1Standard polar33892256
Chaps,2TBDMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5446.5Semi standard non polar33892256
Chaps,2TBDMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5556.8Standard non polar33892256
Chaps,2TBDMS,isomer #1CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5509.7Standard polar33892256
Chaps,2TBDMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5372.0Semi standard non polar33892256
Chaps,2TBDMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5549.7Standard non polar33892256
Chaps,2TBDMS,isomer #2CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5408.7Standard polar33892256
Chaps,2TBDMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5353.9Semi standard non polar33892256
Chaps,2TBDMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5596.3Standard non polar33892256
Chaps,2TBDMS,isomer #3CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C5591.6Standard polar33892256
Chaps,2TBDMS,isomer #4CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5424.9Semi standard non polar33892256
Chaps,2TBDMS,isomer #4CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5561.2Standard non polar33892256
Chaps,2TBDMS,isomer #4CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5479.2Standard polar33892256
Chaps,2TBDMS,isomer #5CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5440.6Semi standard non polar33892256
Chaps,2TBDMS,isomer #5CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5610.3Standard non polar33892256
Chaps,2TBDMS,isomer #5CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5651.3Standard polar33892256
Chaps,2TBDMS,isomer #6CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5372.2Semi standard non polar33892256
Chaps,2TBDMS,isomer #6CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5604.3Standard non polar33892256
Chaps,2TBDMS,isomer #6CC(CCC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5552.9Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID2893223
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3659871
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]