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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:40 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040702

Secondary Accession Numbers

HMDB40702

Metabolite Identification

Common Name

Sugetriol triacetate

Description

Sugetriol triacetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Sugetriol triacetate.

Structure

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

  Mrv0541 05061312032D          

 27 29  0  0  0  0            999 V2000
    0.3205   -0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    2.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0040702
     RDKit          3D
Sugetriol triacetate
 57 59  0  0  0  0  0  0  0  0999 V2000
    5.0781    3.2632   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    2.8626   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    3.6695    0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    1.6385   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    1.3119   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.8340   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    0.0050   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -0.6257    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.1087    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.0935    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.8692    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.8346    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.7709    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -2.6389    3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -3.7266    2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0195   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -1.4285   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.0494   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.4054    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.0745    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.3794    2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    1.4283    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.7425   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.1885   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.2695   -2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.0458   -3.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.9725   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.3674   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    3.8546   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.8964    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    2.1295    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.6648   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.2677   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1728    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.7608    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.0690    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.7781    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.6086    4.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -3.2869    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -2.8787    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.0797   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.6967   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.9989    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.4484   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    2.3580    3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5883    3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    1.4901    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.8176   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    2.7951   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    2.3716    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    2.5892   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.1417   -3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -1.0364   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.9004   -4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.5981   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.7424   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -3.0769   -2.2953 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  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
  9  5  1  0
 23  7  1  0
 25  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

  Mrv0541 05061312032D          

 27 29  0  0  0  0            999 V2000
    0.3205   -0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    2.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040702

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(CC2C(OC(C)=O)C3=C(C)C(CC13C2(C)C)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3

> <INCHI_KEY>
LCYMMMXHRHJXJB-UHFFFAOYSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.4593

> <EXACT_MASS>
378.204238692

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94323374474434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,9-bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
1.6884433916666675

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.533431651214577

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
97.42879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040702
     RDKit          3D
Sugetriol triacetate
 57 59  0  0  0  0  0  0  0  0999 V2000
    5.0781    3.2632   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    2.8626   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    3.6695    0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    1.6385   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    1.3119   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.8340   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    0.0050   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -0.6257    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.1087    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.0935    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.8692    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.8346    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.7709    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -2.6389    3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -3.7266    2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0195   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -1.4285   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.0494   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.4054    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.0745    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.3794    2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    1.4283    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.7425   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.1885   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.2695   -2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.0458   -3.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.9725   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.3674   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    3.8546   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.8964    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    2.1295    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.6648   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.2677   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1728    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.7608    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.0690    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.7781    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.6086    4.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -3.2869    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -2.8787    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.0797   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.6967   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.9989    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.4484   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    2.3580    3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5883    3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    1.4901    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.8176   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    2.7951   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    2.3716    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    2.5892   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.1417   -3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -1.0364   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.9004   -4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.5981   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.7424   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -3.0769   -2.2953 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  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
  9  5  1  0
 23  7  1  0
 25  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  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       0.598  -0.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.846   0.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.577   1.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.016   2.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.305   3.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.536  -1.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.513  -0.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.845   1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.510   2.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.265   1.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.974  -0.418   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.839  -1.597   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.101  -3.115   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.027   1.554   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.273   0.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.719   0.604   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.258   1.858   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.436   3.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.200   4.306   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.727   2.735   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.189   2.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.338   3.276   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.849   3.999   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.527  -3.569   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.081  -4.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.181  -5.618   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.501   0.743   0.000  0.00  0.00           O+0
CONECT    1    2   12   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    4    9   11   15                                             
CONECT   11    7   10   12                                                  
CONECT   12    1   11   13                                                  
CONECT   13   12   25                                                       
CONECT   14   15                                                            
CONECT   15    1   10   14   16                                             
CONECT   16   15                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   25                                                            
CONECT   25   13   24   26                                                  
CONECT   26   25                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0040702
HETATM    1  C1  UNL     1       5.078   3.263  -0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.649   2.863  -0.020  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.814   3.670   0.501  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.202   1.638  -0.491  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.849   1.312  -0.387  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.267   0.834  -1.708  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.140   0.005  -1.240  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.655  -0.626   0.001  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.621   0.109   0.491  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.459  -0.093   1.725  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.105  -1.869   0.206  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.836  -1.835   1.394  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.747  -2.771   2.403  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.566  -2.639   3.619  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.052  -3.727   2.240  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.945  -2.019  -1.031  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.294  -1.429  -0.731  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.263   0.049  -0.478  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.357   0.405   0.873  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.367   1.074   1.478  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.324   1.379   2.923  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.331   1.428   0.800  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.123   0.743  -1.200  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.100   2.188  -0.804  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.130  -1.269  -2.023  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.770  -1.046  -3.341  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.187  -1.973  -2.193  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.748   2.367  -0.036  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.267   3.855  -1.019  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.322   3.896   0.757  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.317   2.130   0.083  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.996   1.665  -2.378  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.077   0.268  -2.230  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.523  -0.173   1.419  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.378   0.761   2.415  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.202  -1.069   2.205  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.532  -2.778   0.258  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.540  -1.609   4.018  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.136  -3.287   4.430  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.640  -2.879   3.434  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.017  -3.080  -1.347  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.951  -1.697  -1.587  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.709  -1.999   0.128  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.208   0.448  -0.914  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.806   2.358   3.157  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.780   0.588   3.553  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.267   1.490   3.302  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.423   0.818  -2.300  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.409   2.795  -1.425  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.048   2.372   0.274  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.122   2.589  -1.096  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.324  -0.142  -3.841  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.865  -1.036  -3.341  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.469  -1.900  -4.008  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.649  -1.598  -3.139  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.905  -1.742  -1.382  1.00  0.00           H  
HETATM   57  H30 UNL     1       1.085  -3.077  -2.295  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    9   31
CONECT    6    7   32   33
CONECT    7    8   23   25
CONECT    8    9    9   11
CONECT    9   10
CONECT   10   34   35   36
CONECT   11   12   16   37
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   38   39   40
CONECT   16   17   25   41
CONECT   17   18   42   43
CONECT   18   19   23   44
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   45   46   47
CONECT   23   24   48
CONECT   24   49   50   51
CONECT   25   26   27
CONECT   26   52   53   54
CONECT   27   55   56   57
END

HMDB0040702
     RDKit          3D
Sugetriol triacetate
 57 59  0  0  0  0  0  0  0  0999 V2000
    5.0781    3.2632   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    2.8626   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    3.6695    0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    1.6385   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    1.3119   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.8340   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    0.0050   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -0.6257    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.1087    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.0935    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.8692    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.8346    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.7709    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -2.6389    3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -3.7266    2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0195   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -1.4285   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.0494   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.4054    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.0745    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.3794    2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    1.4283    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.7425   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.1885   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.2695   -2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.0458   -3.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.9725   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.3674   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    3.8546   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.8964    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    2.1295    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.6648   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.2677   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1728    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.7608    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.0690    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.7781    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.6086    4.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -3.2869    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -2.8787    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.0797   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.6967   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.9989    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.4484   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    2.3580    3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5883    3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    1.4901    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.8176   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    2.7951   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    2.3716    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    2.5892   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.1417   -3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -1.0364   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.9004   -4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.5981   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.7424   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -3.0769   -2.2953 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  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
  9  5  1  0
 23  7  1  0
 25  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sugetriol triacetic acid	Generator
6,9-Bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-3-yl acetic acid	HMDB
Sugetriol triacetate	MeSH

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.4593

Monoisotopic Molecular Weight

378.204238692

IUPAC Name

3,9-bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate

Traditional Name

3,9-bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate

CAS Registry Number

17928-62-0

SMILES

CC1C(CC2C(OC(C)=O)C3=C(C)C(CC13C2(C)C)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3

InChI Key

LCYMMMXHRHJXJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Patchoulane sesquiterpenoid
Sesquiterpenoid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040702)

Source

Endogenous

Endogenous (HMDB: HMDB0040702)

Plant

Plant (HMDB: HMDB0040702)

Animal

Animal (HMDB: HMDB0040702)

Exogenous

Food

Food (HMDB: HMDB0040702)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0040702)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040702)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040702)

Lipid metabolism pathway (HMDB: HMDB0040702)

Cellular process

Cell signaling (HMDB: HMDB0040702)

Biochemical process

Lipid transport (HMDB: HMDB0040702)

Role

Biological role

Energy source (HMDB: HMDB0040702)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040702)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 °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	0.027 g/L	ALOGPS
logP	3.88	ALOGPS
logP	1.69	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.43 m³·mol⁻¹	ChemAxon
Polarizability	40.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	187.307	31661259
DarkChem	[M-H]-	185.33	31661259
DeepCCS	[M-2H]-	220.923	30932474
DeepCCS	[M+Na]+	196.151	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sugetriol triacetate	CC1C(CC2C(OC(C)=O)C3=C(C)C(CC13C2(C)C)OC(C)=O)OC(C)=O	3107.3	Standard polar	33892256
Sugetriol triacetate	CC1C(CC2C(OC(C)=O)C3=C(C)C(CC13C2(C)C)OC(C)=O)OC(C)=O	2281.4	Standard non polar	33892256
Sugetriol triacetate	CC1C(CC2C(OC(C)=O)C3=C(C)C(CC13C2(C)C)OC(C)=O)OC(C)=O	2278.5	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 - Sugetriol triacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-2096000000-97458c1479b61b753209	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sugetriol triacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sugetriol triacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Sugetriol triacetate 10V, Positive-QTOF	splash10-00p0-0029000000-3a76fb7a5688e874cec0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 20V, Positive-QTOF	splash10-016r-0097000000-8326f49e44e16a7f2e17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 40V, Positive-QTOF	splash10-016u-0191000000-2d94e1cc76d8c3495c06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 10V, Negative-QTOF	splash10-002r-0009000000-4257359db09c67c47297	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 20V, Negative-QTOF	splash10-002r-2059000000-5ca2e5f7468d1d7fca45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 40V, Negative-QTOF	splash10-0006-2091000000-a457df3b3ce31944f81d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 10V, Positive-QTOF	splash10-0a4i-0095000000-7ea4c7fed85ed78c4b8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 20V, Positive-QTOF	splash10-0a6r-0094000000-7fb17a4e08e30cb92fbf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 40V, Positive-QTOF	splash10-0a4i-1094000000-b624c3b3de0be9a1ce78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 10V, Negative-QTOF	splash10-004i-4089000000-e913e595eaa8734035db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 20V, Negative-QTOF	splash10-0a4i-9000000000-7594a4eb654a399f5887	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sugetriol triacetate 40V, Negative-QTOF	splash10-0a4l-9001000000-f8842f443cec7d5258b5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020504

KNApSAcK ID

Not Available

Chemspider ID

35015007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752912

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 Sugetriol triacetate (HMDB0040702)

MOL for HMDB0040702 (Sugetriol triacetate)

3D MOL for HMDB0040702 (Sugetriol triacetate)

3D SDF for HMDB0040702 (Sugetriol triacetate)

3D-SDF for HMDB0040702 (Sugetriol triacetate)

PDB for HMDB0040702 (Sugetriol triacetate)

3D PDB for HMDB0040702 (Sugetriol triacetate)

SMILES for HMDB0040702 (Sugetriol triacetate)

INCHI for HMDB0040702 (Sugetriol triacetate)

Structure for HMDB0040702 (Sugetriol triacetate)

3D Structure for HMDB0040702 (Sugetriol triacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra