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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:31:05 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035509

Secondary Accession Numbers

HMDB35509

Metabolite Identification

Common Name

Tsugarioside B

Description

Tsugarioside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Tsugarioside B.

Structure

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


  Mrv0541 05061308312D          

 44 48  0  0  0  0            999 V2000
    0.1295   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    4.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  2  0  0  0  0
 23  3  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 26  2  0  0  0  0
 28 21  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  6  1  0  0  0  0
 35 17  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36  7  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37  8  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 37 36  1  0  0  0  0
 38 23  2  0  0  0  0
 39 28  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 20  1  0  0  0  0
 42 33  1  0  0  0  0
 43 21  1  0  0  0  0
 43 33  1  0  0  0  0
 44 23  1  0  0  0  0
 44 30  1  0  0  0  0
M  END

HMDB0035509
     RDKit          3D
Tsugarioside B
104108  0  0  0  0  0  0  0  0999 V2000
    8.9452   -0.4529   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    0.2399    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.8655    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.2097    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922    0.8309    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -0.1229    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.0714    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    0.1414    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.8879   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.1415    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.5281   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.5129   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    1.8917   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5986   -1.5441   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7976   -5.5589   -3.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv0541 05061308312D          

 44 48  0  0  0  0            999 V2000
    0.1295   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2511    4.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  2  0  0  0  0
 23  3  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 26  2  0  0  0  0
 28 21  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  6  1  0  0  0  0
 35 17  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36  7  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37  8  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 37 36  1  0  0  0  0
 38 23  2  0  0  0  0
 39 28  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 20  1  0  0  0  0
 42 33  1  0  0  0  0
 43 21  1  0  0  0  0
 43 33  1  0  0  0  0
 44 23  1  0  0  0  0
 44 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035509

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3

> <INCHI_KEY>
SBGVGAGMQOZWRL-UHFFFAOYSA-N

> <FORMULA>
C37H60O7

> <MOLECULAR_WEIGHT>
616.8681

> <EXACT_MASS>
616.433904274

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.55475954184172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.6485723409999995

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403366132335847

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246724482896779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580385093407

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
171.99869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035509
     RDKit          3D
Tsugarioside B
104108  0  0  0  0  0  0  0  0999 V2000
    8.9452   -0.4529   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    0.2399    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.8655    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.2097    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922    0.8309    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -0.1229    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.0714    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    0.1414    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.8879   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.1415    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.5281   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.5129   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    1.8917   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.5661    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    1.9384    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    3.0581    2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    2.5342    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1721    0.4598   -2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.5441   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4287   -1.1461   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9913    1.8076    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    2.5891    3.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    0.5819    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4548    1.3726   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4457   -0.3308   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696   -0.0330   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9864    3.0029   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    2.1986    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9974    3.6883    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1260    2.7516    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.2389   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0586   -2.0617   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7598    3.6817    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1283    3.5232    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313   -0.3525    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9745    0.5764    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1792    0.2031    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 22 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 15  5  1  0
 41 18  1  0
 14  8  1  0
 39 32  1  0
 44 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 32 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 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
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.242  -2.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.712  -3.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.598  -3.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.873  -0.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.348  -1.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.300   6.416   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.767  -2.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.082  -3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.355   7.632   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.830   7.421   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.249   5.995   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.195   4.779   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.090  -4.708   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.935   9.058   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.884   8.637   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.724   5.784   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.614   3.352   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.720   4.989   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   10   11                                                       
CONECT   10    9   22                                                       
CONECT   11    9   24                                                       
CONECT   12   13   27                                                       
CONECT   13   12   29                                                       
CONECT   14   18   25                                                       
CONECT   15   19   26                                                       
CONECT   16   17   30                                                       
CONECT   17   16   35                                                       
CONECT   18   14   37                                                       
CONECT   19   15   36                                                       
CONECT   20   24   42                                                       
CONECT   21   28   43                                                       
CONECT   22    1    2   10                                                  
CONECT   23    3   38   44                                                  
CONECT   24   11   20   25                                                  
CONECT   25   14   24   36                                                  
CONECT   26   15   27   35                                                  
CONECT   27   12   26   37                                                  
CONECT   28   21   31   39                                                  
CONECT   29   13   34   35                                                  
CONECT   30   16   34   44                                                  
CONECT   31   28   32   40                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   42   43                                                  
CONECT   34    4    5   29   30                                             
CONECT   35    6   17   26   29                                             
CONECT   36    7   19   25   37                                             
CONECT   37    8   18   27   36                                             
CONECT   38   23                                                            
CONECT   39   28                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   20   33                                                       
CONECT   43   21   33                                                       
CONECT   44   23   30                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0035509
HETATM    1  C1  UNL     1       8.945  -0.453  -0.299  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.198   0.240   0.777  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.773   0.866   1.720  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.832   0.210   0.763  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.992   0.831   1.731  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.170  -0.123   2.517  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.701  -0.071   2.256  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.476   0.141   0.780  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.167  -0.888  -0.062  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.031   0.142   0.431  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.678   0.528  -0.783  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.495   1.513  -1.574  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.782   1.892  -0.962  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.924   1.566   0.491  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.230   1.938   1.077  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.086   3.058   2.121  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.174   2.534   0.020  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.443  -0.044  -1.355  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.172   0.460  -2.759  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.599  -1.544  -1.504  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.897  -1.890  -1.695  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.429  -1.146  -0.464  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.803  -1.518  -0.227  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.901  -1.273  -1.184  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.925  -1.884  -2.537  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.927  -3.366  -2.581  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.878  -4.087  -3.145  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.798  -5.559  -3.142  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.024  -3.401  -3.780  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.308  -1.575   1.203  1.00  0.00           C  
HETATM   31  O3  UNL     1      -3.356  -0.532   1.990  1.00  0.00           O  
HETATM   32  C29 UNL     1      -4.150   0.546   1.726  1.00  0.00           C  
HETATM   33  O4  UNL     1      -3.415   1.708   1.905  1.00  0.00           O  
HETATM   34  C30 UNL     1      -4.093   2.844   1.495  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.593   2.686   1.589  1.00  0.00           C  
HETATM   36  O5  UNL     1      -6.151   2.321   0.376  1.00  0.00           O  
HETATM   37  C32 UNL     1      -5.991   1.808   2.727  1.00  0.00           C  
HETATM   38  O6  UNL     1      -5.889   2.589   3.901  1.00  0.00           O  
HETATM   39  C33 UNL     1      -5.161   0.582   2.908  1.00  0.00           C  
HETATM   40  O7  UNL     1      -4.366   0.657   4.050  1.00  0.00           O  
HETATM   41  C34 UNL     1      -0.803   0.156  -0.464  1.00  0.00           C  
HETATM   42  C35 UNL     1      -1.455   1.373  -1.006  1.00  0.00           C  
HETATM   43  C36 UNL     1      -0.272   0.550   0.897  1.00  0.00           C  
HETATM   44  C37 UNL     1       0.928  -0.241   1.348  1.00  0.00           C  
HETATM   45  H1  UNL     1       8.446  -0.331  -1.297  1.00  0.00           H  
HETATM   46  H2  UNL     1       9.970  -0.033  -0.428  1.00  0.00           H  
HETATM   47  H3  UNL     1       8.995  -1.537  -0.106  1.00  0.00           H  
HETATM   48  H4  UNL     1       6.718   1.315   2.452  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.602  -1.156   2.362  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.296   0.031   3.632  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.286   0.797   2.792  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.241  -1.034   2.593  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.423  -1.571  -0.575  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.757  -0.465  -0.902  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.780  -1.606   0.552  1.00  0.00           H  
HETATM   56  H12 UNL     1       2.618   1.093  -2.608  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.866   2.421  -1.671  1.00  0.00           H  
HETATM   58  H14 UNL     1       4.607   1.442  -1.590  1.00  0.00           H  
HETATM   59  H15 UNL     1       3.986   3.003  -1.049  1.00  0.00           H  
HETATM   60  H16 UNL     1       3.135   2.199   1.004  1.00  0.00           H  
HETATM   61  H17 UNL     1       5.013   2.594   3.148  1.00  0.00           H  
HETATM   62  H18 UNL     1       4.172   3.653   1.942  1.00  0.00           H  
HETATM   63  H19 UNL     1       5.997   3.688   2.144  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.825   3.512  -0.337  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.438   1.813  -0.756  1.00  0.00           H  
HETATM   66  H22 UNL     1       7.126   2.752   0.588  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.547  -0.239  -3.538  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.923   0.516  -2.903  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.650   1.434  -2.970  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.075  -1.785  -2.489  1.00  0.00           H  
HETATM   71  H27 UNL     1       1.059  -2.062  -0.683  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.144  -1.445  -2.642  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.041  -2.973  -1.580  1.00  0.00           H  
HETATM   74  H30 UNL     1      -0.827  -1.725   0.352  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.726  -2.700  -0.363  1.00  0.00           H  
HETATM   76  H32 UNL     1      -4.843  -1.693  -0.673  1.00  0.00           H  
HETATM   77  H33 UNL     1      -4.113  -0.190  -1.376  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.235  -1.488  -3.291  1.00  0.00           H  
HETATM   79  H35 UNL     1      -4.952  -1.619  -3.024  1.00  0.00           H  
HETATM   80  H36 UNL     1      -3.102  -3.890  -2.121  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.261  -6.019  -4.040  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.253  -5.973  -2.211  1.00  0.00           H  
HETATM   83  H39 UNL     1      -3.725  -5.899  -3.142  1.00  0.00           H  
HETATM   84  H40 UNL     1      -6.637  -2.833  -3.052  1.00  0.00           H  
HETATM   85  H41 UNL     1      -6.705  -4.115  -4.295  1.00  0.00           H  
HETATM   86  H42 UNL     1      -5.672  -2.707  -4.599  1.00  0.00           H  
HETATM   87  H43 UNL     1      -2.747  -2.403   1.749  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.343  -2.029   1.109  1.00  0.00           H  
HETATM   89  H45 UNL     1      -4.735   0.506   0.791  1.00  0.00           H  
HETATM   90  H46 UNL     1      -3.836   3.123   0.458  1.00  0.00           H  
HETATM   91  H47 UNL     1      -3.760   3.682   2.145  1.00  0.00           H  
HETATM   92  H48 UNL     1      -5.990   3.718   1.818  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.884   1.666   0.482  1.00  0.00           H  
HETATM   94  H50 UNL     1      -7.054   1.502   2.605  1.00  0.00           H  
HETATM   95  H51 UNL     1      -6.128   3.523   3.673  1.00  0.00           H  
HETATM   96  H52 UNL     1      -5.731  -0.352   2.949  1.00  0.00           H  
HETATM   97  H53 UNL     1      -4.785   1.232   4.741  1.00  0.00           H  
HETATM   98  H54 UNL     1      -2.306   1.276  -1.655  1.00  0.00           H  
HETATM   99  H55 UNL     1      -0.726   2.033  -1.581  1.00  0.00           H  
HETATM  100  H56 UNL     1      -1.760   2.110  -0.199  1.00  0.00           H  
HETATM  101  H57 UNL     1       0.117   1.611   0.791  1.00  0.00           H  
HETATM  102  H58 UNL     1      -0.974   0.576   1.707  1.00  0.00           H  
HETATM  103  H59 UNL     1       0.782  -1.290   1.527  1.00  0.00           H  
HETATM  104  H60 UNL     1       1.179   0.203   2.360  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   15   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   10   14
CONECT    9   53   54   55
CONECT   10   11   11   44
CONECT   11   12   18
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60
CONECT   15   16   17
CONECT   16   61   62   63
CONECT   17   64   65   66
CONECT   18   19   20   41
CONECT   19   67   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   41   74
CONECT   23   24   30   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   27   80
CONECT   27   28   29
CONECT   28   81   82   83
CONECT   29   84   85   86
CONECT   30   31   87   88
CONECT   31   32
CONECT   32   33   39   89
CONECT   33   34
CONECT   34   35   90   91
CONECT   35   36   37   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   96
CONECT   40   97
CONECT   41   42   43
CONECT   42   98   99  100
CONECT   43   44  101  102
CONECT   44  103  104
END

HMDB0035509
     RDKit          3D
Tsugarioside B
104108  0  0  0  0  0  0  0  0999 V2000
    8.9452   -0.4529   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    0.2399    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.8655    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.2097    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922    0.8309    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -0.1229    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.0714    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    0.1414    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.8879   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.1415    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.5281   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.5129   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    1.8917   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.5661    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    1.9384    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    3.0581    2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,6,11,15-Pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetic acid	HMDB
3-Acetoxylanosta-8,24-diene-21-O-xyloside	HMDB
Tsugarioside b	MeSH

Chemical Formula

C₃₇H₆₀O₇

Average Molecular Weight

616.8681

Monoisotopic Molecular Weight

616.433904274

IUPAC Name

2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

Traditional Name

2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

CAS Registry Number

267649-97-8

SMILES

CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3

InChI Key

SBGVGAGMQOZWRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035509)

Source

Endogenous

Endogenous (HMDB: HMDB0035509)

Plant

Plant (HMDB: HMDB0035509)

Animal

Animal (HMDB: HMDB0035509)

Exogenous

Food

Food (HMDB: HMDB0035509)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035509)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035509)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035509)

Lipid metabolism pathway (HMDB: HMDB0035509)

Cellular process

Cell signaling (HMDB: HMDB0035509)

Biochemical process

Lipid transport (HMDB: HMDB0035509)

Role

Biological role

Energy source (HMDB: HMDB0035509)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035509)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 - 137 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	6.01	ALOGPS
logP	5.65	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172 m³·mol⁻¹	ChemAxon
Polarizability	73.55 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.368	31661259
DarkChem	[M-H]-	232.283	31661259
DeepCCS	[M-2H]-	274.16	30932474
DeepCCS	[M+Na]+	249.473	30932474
AllCCS	[M+H]+	248.2	32859911
AllCCS	[M+H-H2O]+	247.3	32859911
AllCCS	[M+NH4]+	249.1	32859911
AllCCS	[M+Na]+	249.3	32859911
AllCCS	[M-H]-	228.7	32859911
AllCCS	[M+Na-2H]-	233.2	32859911
AllCCS	[M+HCOO]-	238.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tsugarioside B	CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3	3018.0	Standard polar	33892256
Tsugarioside B	CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3	4143.5	Standard non polar	33892256
Tsugarioside B	CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3	4601.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tsugarioside B,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O[Si](C)(C)C)C(O)C2O)C1(C)CC3	4612.7	Semi standard non polar	33892256
Tsugarioside B,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O[Si](C)(C)C)C2O)C1(C)CC3	4568.2	Semi standard non polar	33892256
Tsugarioside B,1TMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O)C2O[Si](C)(C)C)C1(C)CC3	4576.5	Semi standard non polar	33892256
Tsugarioside B,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1(C)CC3	4524.5	Semi standard non polar	33892256
Tsugarioside B,2TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1(C)CC3	4534.1	Semi standard non polar	33892256
Tsugarioside B,2TMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1(C)CC3	4526.8	Semi standard non polar	33892256
Tsugarioside B,3TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1(C)CC3	4533.1	Semi standard non polar	33892256
Tsugarioside B,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1(C)CC3	4840.2	Semi standard non polar	33892256
Tsugarioside B,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1(C)CC3	4800.5	Semi standard non polar	33892256
Tsugarioside B,1TBDMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1(C)CC3	4807.6	Semi standard non polar	33892256
Tsugarioside B,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1(C)CC3	4984.9	Semi standard non polar	33892256
Tsugarioside B,2TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1(C)CC3	4989.0	Semi standard non polar	33892256
Tsugarioside B,2TBDMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1(C)CC3	4990.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-6201393000-78d495dd421a683873b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7311169000-7f6972c848301d542a5e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugarioside B GC-MS ("Tsugarioside B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 10V, Positive-QTOF	splash10-014i-1000793000-313b9d1abe5b8e3a9543	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 20V, Positive-QTOF	splash10-0159-1101920000-1dd65cc7ba8f13f75c51	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 40V, Positive-QTOF	splash10-0ar0-6218891000-9b8c154580c878c89683	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 10V, Negative-QTOF	splash10-014i-5300498000-6a204553e803a9bba335	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 20V, Negative-QTOF	splash10-053s-5900561000-e18e76e351c3513ff7eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 40V, Negative-QTOF	splash10-0536-9200410000-b7b79e7cb3b96058473c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 10V, Negative-QTOF	splash10-0aor-9100027000-6036c0c8278a3f777b3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 20V, Negative-QTOF	splash10-0a4i-9300020000-808ca6cedb4723b16d0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 40V, Negative-QTOF	splash10-0536-9600010000-37d49070f4d333357154	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 10V, Positive-QTOF	splash10-0a4i-0500931000-1a5999a1991e3f493208	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 20V, Positive-QTOF	splash10-0a4i-2903201000-7999c769ec3df087f65e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugarioside B 40V, Positive-QTOF	splash10-0bvi-1925100000-aa168bba1e8b9078e1b1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014199

KNApSAcK ID

Not Available

Chemspider ID

74886425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85202365

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tsugarioside B (HMDB0035509)

MOL for HMDB0035509 (Tsugarioside B)

3D MOL for HMDB0035509 (Tsugarioside B)

3D SDF for HMDB0035509 (Tsugarioside B)

3D-SDF for HMDB0035509 (Tsugarioside B)

PDB for HMDB0035509 (Tsugarioside B)

3D PDB for HMDB0035509 (Tsugarioside B)

SMILES for HMDB0035509 (Tsugarioside B)

INCHI for HMDB0035509 (Tsugarioside B)

Structure for HMDB0035509 (Tsugarioside B)

3D Structure for HMDB0035509 (Tsugarioside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra