NP-MRD: Showing NP-Card for [9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate (NP0210936)

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Record Information

Version

2.0

Created at

2022-09-05 08:59:04 UTC

Updated at

2022-09-05 08:59:05 UTC

NP-MRD ID

NP0210936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate

Description

Bis(methylsulfonylmethyl) disulfide, also known as BMSMDS or dithiobis((methylsulfonyl)-methane, belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. Bis(methylsulfonylmethyl) disulfide is possibly neutral. Outside of the human body, Bis(methylsulfonylmethyl) disulfide has been detected, but not quantified in, mushrooms and onion-family vegetables. [9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate is found in Rheum rhabarbarum. This could make bis(methylsulfonylmethyl) disulfide a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061312272D          

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M  END


  Mrv0541 05061312272D          

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 60 61  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CC(O)C(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1-2,4-9H3

> <INCHI_KEY>
RHHIAWXSQKGCMB-UHFFFAOYSA-N

> <FORMULA>
C62H110O5

> <MOLECULAR_WEIGHT>
935.5338

> <EXACT_MASS>
934.83532663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
123.74345476176339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
18.934479522

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.140943569297377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174551282789327

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
281.2273

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.566  -3.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.231  -4.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.101  -3.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.101  -1.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.566  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.566  -1.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.898  -1.084   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.232  -1.854   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.567  -1.084   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.535   5.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.060   3.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.553   3.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.231  -1.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.231   0.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.101   1.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.436   0.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.771   1.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.089   2.732   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.621   2.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.248   1.487   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.103   0.456   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.509  -0.171   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.757   0.735   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.103  -1.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.771  -1.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.436  -1.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.436  -2.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.888  -5.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.898  -4.165   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.909  -5.343   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.232  -3.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.567  -4.165   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.090  -0.311   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.899  -3.397   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.231  -4.165   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.563  -3.397   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.896  -4.165   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.228  -3.397   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.560  -4.165   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.892  -3.397   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.224  -4.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.556  -3.397   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.556  -1.857   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.891  -1.087   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.899  -1.857   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -19.891   0.453   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.556   1.223   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.222   0.453   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.887   1.223   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.552   0.453   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.943  -0.186   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.288   0.558   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.607  -0.232   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.949   0.512   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.269  -0.279   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.614   0.463   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.933  -0.327   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.278   0.417   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.597  -0.374   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.572  -1.914   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.891  -2.707   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.917  -1.726   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.865  -4.247   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.518  -4.994   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.196  -4.200   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.848  -4.947   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.527  -4.152   0.000  0.00  0.00           C+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   13   26   33                                             
CONECT    5    6                                                            
CONECT    6    1    5    7   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   18                                                  
CONECT   12   11                                                            
CONECT   13    4    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   21                                                  
CONECT   18   11   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22   51                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26    4   16   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   28   30   31                                             
CONECT   30   29                                                            
CONECT   31    8   29   32                                                  
CONECT   32   31   34                                                       
CONECT   33    4                                                            
CONECT   34   32   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   46                                                       
CONECT   45   34                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   23   52   62                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   63                                                       
CONECT   62   51                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Value	Source
Bis(methylsulphonylmethyl) disulphide	Generator
Bis((methylsulfonyl)methyl)disulfide	HMDB
BMSMDS	HMDB
Dithiobis((methylsulfonyl)-methane	HMDB
[17-(Hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoic acid	Generator

Chemical Formula

C₆₂H₁₁₀O₅

Average Mass

935.5338 Da

Monoisotopic Mass

934.83533 Da

IUPAC Name

[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate

Traditional Name

[17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl]methyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CC(O)C(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C

InChI Identifier

InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1-2,4-9H3

InChI Key

RHHIAWXSQKGCMB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rheum rhabarbarum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfonyls

Sub Class

Sulfones

Direct Parent

Sulfones

Alternative Parents

Substituents

Sulfone
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.45	ALOGPS
logP	18.93	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	281.23 m³·mol⁻¹	ChemAxon
Polarizability	123.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0041188

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021084

KNApSAcK ID

Not Available

Chemspider ID

168868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

194638

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate (NP0210936)

MOL for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

3D MOL for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

3D SDF for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

3D-SDF for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

PDB for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

3D PDB for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

SMILES for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

INCHI for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

Structure for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)

3D Structure for NP0210936 ([9-(hexadecanoyloxy)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate)