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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:02:07 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035977

Secondary Accession Numbers

HMDB35977

Metabolite Identification

Common Name

Ganodermanontriol

Description

Ganodermanontriol, also known as GNDT triterpene, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganodermanontriol.

Structure

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


  Mrv0541 05061308492D          

 34 37  0  0  0  0            999 V2000
    3.5139    1.1446    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
    1.2072    1.9637    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
    1.8794    0.9189    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
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    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0495    2.1087    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
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    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    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
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   -0.0955    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 15 14  1  0  0  0  0
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 26 23  1  0  0  0  0
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 28  5  1  0  0  0  0
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 29  6  1  0  0  0  0
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 29 22  1  0  0  0  0
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 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 34 30  1  0  0  0  0
M  END

HMDB0035977
     RDKit          3D
Ganodermanontriol
 82 85  0  0  0  0  0  0  0  0999 V2000
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 32 79  1  0
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 34 81  1  0
 34 82  1  0
M  END


  Mrv0541 05061308492D          

 34 37  0  0  0  0            999 V2000
    3.5139    1.1446    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
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 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 34 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035977

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3

> <INCHI_KEY>
KASALCUNLBTNAA-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.13717211252492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
4.7209297926666665

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.57926796371326

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.189671172411838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.102850738890951

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
138.73029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035977
     RDKit          3D
Ganodermanontriol
 82 85  0  0  0  0  0  0  0  0999 V2000
    3.6062   -2.3813    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.2168    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.0484    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.2173    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    1.3480    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    1.4854    1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    1.2623   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    2.5712   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844    1.1504   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    0.1566   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    0.1962    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -1.6435   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -2.8515    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -2.6154    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.5381   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -2.1935   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.8228   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.9270   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.1757   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -0.0611   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    0.5930   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.6337   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477   -0.2120    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    1.9690    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    2.6227    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    2.6336    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    2.0712    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    0.5561    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.2434    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.0593    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.4213    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.0246    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.6424   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.3919   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -2.3000   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -2.4626    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -3.3518    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.9631    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.3731   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.8636   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -0.6858    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.4470    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    2.2829    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.8192    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319    2.9011    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    2.4274   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    3.3399   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.5483   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -0.8373   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    0.3346   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    1.0113    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -1.7799   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -2.9563    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -3.8024   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -3.5496   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -2.2681    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -2.8436   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -2.9268   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.4729   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.5558   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -0.7312   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.8416   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.1245    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    1.1869   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794   -0.3571   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    1.2414   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210   -0.3172    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    0.3175    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623   -1.2320    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    2.5205    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    3.7222    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    2.3948   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    2.4200    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070    0.2666    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    1.0076    2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.7723    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    1.0811    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -0.6019    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.9588    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.1699   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    1.4282   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.4552   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  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       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.253   3.666   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.092   3.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.433   3.725   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.402   0.078   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.178   1.775   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   11   19                                                       
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11    8   25                                                       
CONECT   12   16   20                                                       
CONECT   13   17   21                                                       
CONECT   14   15   24                                                       
CONECT   15   14   27                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   30   31                                                       
CONECT   19    1    8   20                                                  
CONECT   20   12   19   28                                                  
CONECT   21   13   22   27                                                  
CONECT   22    9   21   29                                                  
CONECT   23   10   26   27                                                  
CONECT   24   14   26   32                                                  
CONECT   25   11   30   33                                                  
CONECT   26    2    3   23   24                                             
CONECT   27    4   15   21   23                                             
CONECT   28    5   17   20   29                                             
CONECT   29    6   16   22   28                                             
CONECT   30    7   18   25   34                                             
CONECT   31   18                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   30                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0035977
HETATM    1  C1  UNL     1       3.606  -2.381   0.716  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.629  -1.217   0.642  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.415  -0.048   0.059  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.556   0.217   1.003  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.447   1.348   0.627  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.462   1.485   1.592  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.111   1.262  -0.700  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.895   2.571  -0.879  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.284   1.150  -1.783  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.141   0.157  -0.776  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.031   0.196   0.298  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.505  -1.644  -0.261  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.845  -2.851   0.308  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.661  -2.615   0.281  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.771  -1.538  -0.803  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.428  -2.194  -2.095  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.046  -0.823  -0.781  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.963  -0.927  -1.739  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.235  -0.176  -1.655  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.721  -0.061  -0.227  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.050   0.593  -0.218  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.647   0.634  -1.632  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.048  -0.212   0.624  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.075   1.969   0.292  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.095   2.623   0.120  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.961   2.634   1.002  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.645   2.071   0.521  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.701   0.556   0.658  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.954   0.243   2.123  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.332   0.059   0.350  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.322   0.421   1.116  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.084   0.025   0.948  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.394  -0.642  -0.361  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.614   0.392  -1.438  1.00  0.00           C  
HETATM   35  H1  UNL     1       4.355  -2.300  -0.112  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.073  -2.463   1.709  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.082  -3.352   0.538  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.346  -0.963   1.660  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.830  -0.373  -0.944  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.830   0.864  -0.035  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.175  -0.686   1.188  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.102   0.447   2.012  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.842   2.283   0.649  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.099   1.819   2.444  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.232   2.901   0.117  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.747   2.427  -1.581  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.215   3.340  -1.289  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.643   0.548  -2.454  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.689  -0.837  -0.855  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.735   0.335  -1.697  1.00  0.00           H  
HETATM   51  H17 UNL     1       8.593   1.011   0.256  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.957  -1.780  -1.267  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.116  -2.956   1.375  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.119  -3.802  -0.187  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.128  -3.550  -0.088  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.041  -2.268   1.243  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.238  -2.844  -2.481  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.410  -2.927  -1.893  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.043  -1.473  -2.834  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.793  -1.556  -2.587  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.993  -0.731  -2.239  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.035   0.842  -2.040  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.864  -1.125   0.126  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.023   1.187  -2.332  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.979  -0.357  -1.966  1.00  0.00           H  
HETATM   66  H32 UNL     1      -7.592   1.241  -1.511  1.00  0.00           H  
HETATM   67  H33 UNL     1      -8.021  -0.317   0.117  1.00  0.00           H  
HETATM   68  H34 UNL     1      -7.266   0.317   1.588  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.662  -1.232   0.812  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.050   2.521   2.096  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.957   3.722   0.783  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.424   2.395  -0.497  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.873   2.420   1.236  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.007   0.267   2.398  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.441   1.008   2.767  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.572  -0.772   2.365  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.527   1.081   1.967  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.350  -0.602   1.824  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.696   0.959   1.055  1.00  0.00           H  
HETATM   80  H46 UNL     1       1.492   0.170  -2.057  1.00  0.00           H  
HETATM   81  H47 UNL     1       0.710   1.428  -1.012  1.00  0.00           H  
HETATM   82  H48 UNL     1      -0.273   0.455  -2.125  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   12   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    7   43
CONECT    6   44
CONECT    7    8    9   10
CONECT    8   45   46   47
CONECT    9   48
CONECT   10   11   49   50
CONECT   11   51
CONECT   12   13   33   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   17   33
CONECT   16   57   58   59
CONECT   17   18   18   30
CONECT   18   19   60
CONECT   19   20   61   62
CONECT   20   21   28   63
CONECT   21   22   23   24
CONECT   22   64   65   66
CONECT   23   67   68   69
CONECT   24   25   25   26
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   30
CONECT   29   74   75   76
CONECT   30   31   31
CONECT   31   32   77
CONECT   32   33   78   79
CONECT   33   34
CONECT   34   80   81   82
END

HMDB0035977
     RDKit          3D
Ganodermanontriol
 82 85  0  0  0  0  0  0  0  0999 V2000
    3.6062   -2.3813    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.2168    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.0484    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.2173    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    1.3480    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    1.4854    1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    1.2623   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    2.5712   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844    1.1504   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    0.1566   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    0.1962    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -1.6435   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -2.8515    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -2.6154    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.5381   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -2.1935   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.8228   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.9270   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.1757   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -0.0611   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    0.5930   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.6337   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477   -0.2120    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    1.9690    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    2.6227    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    2.6336    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    2.0712    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    0.5561    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.2434    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.0593    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.4213    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.0246    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.6424   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.3919   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -2.3000   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -2.4626    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -3.3518    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.9631    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.3731   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.8636   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -0.6858    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.4470    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    2.2829    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.8192    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319    2.9011    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    2.4274   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    3.3399   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.5483   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -0.8373   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    0.3346   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    1.0113    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -1.7799   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -2.9563    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -3.8024   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -3.5496   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -2.2681    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -2.8436   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -2.9268   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.4729   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.5558   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -0.7312   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.8416   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.1245    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    1.1869   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794   -0.3571   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    1.2414   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210   -0.3172    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    0.3175    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623   -1.2320    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    2.5205    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    3.7222    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    2.3948   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    2.4200    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070    0.2666    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    1.0076    2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.7723    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    1.0811    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -0.6019    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.9588    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.1699   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    1.4282   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.4552   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GNDT Triterpene	MeSH
24(S),25,26-Trihydroxy-5alpha-lanosta-7,9(11)-dien-3-one	HMDB
24,25,26-Trihydroxylanosta-7,9(11)-dien-3-one	HMDB
Ganodermanontriol	MeSH

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

Traditional Name

2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

CAS Registry Number

106518-63-2

SMILES

CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3

InChI Key

KASALCUNLBTNAA-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
26-hydroxysteroid
25-hydroxysteroid
Trihydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Steroid
Delta-7-steroid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Ketone
Cyclic ketone
Polyol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
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: HMDB0035977)

Source

Endogenous

Endogenous (HMDB: HMDB0035977)

Plant

Plant (HMDB: HMDB0035977)

Animal

Animal (HMDB: HMDB0035977)

Exogenous

Food

Food (HMDB: HMDB0035977)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035977)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035977)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035977)

Lipid metabolism pathway (HMDB: HMDB0035977)

Cellular process

Cell signaling (HMDB: HMDB0035977)

Biochemical process

Lipid transport (HMDB: HMDB0035977)

Role

Biological role

Energy source (HMDB: HMDB0035977)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035977)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 170 °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	0.0032 g/L	ALOGPS
logP	6.22	ALOGPS
logP	4.72	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.73 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	210.44	31661259
DarkChem	[M-H]-	207.075	31661259
DeepCCS	[M-2H]-	245.425	30932474
DeepCCS	[M+Na]+	220.653	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	218.9	32859911
AllCCS	[M+Na]+	219.4	32859911
AllCCS	[M-H]-	215.2	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.8 minutes	32390414
Predicted by Siyang on May 30, 2022	18.7566 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	46.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3193.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	289.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	243.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	927.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	941.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1532.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	610.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1768.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	520.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	220.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	512.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganodermanontriol	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4309.6	Standard polar	33892256
Ganodermanontriol	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3732.9	Standard non polar	33892256
Ganodermanontriol	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3970.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganodermanontriol,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3883.3	Semi standard non polar	33892256
Ganodermanontriol,1TMS,isomer #2	CC(CCC(O)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3897.2	Semi standard non polar	33892256
Ganodermanontriol,1TMS,isomer #3	CC(CCC(O)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3881.1	Semi standard non polar	33892256
Ganodermanontriol,1TMS,isomer #4	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3841.2	Semi standard non polar	33892256
Ganodermanontriol,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3856.1	Semi standard non polar	33892256
Ganodermanontriol,2TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3843.9	Semi standard non polar	33892256
Ganodermanontriol,2TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3761.9	Semi standard non polar	33892256
Ganodermanontriol,2TMS,isomer #4	CC(CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3875.5	Semi standard non polar	33892256
Ganodermanontriol,2TMS,isomer #5	CC(CCC(O)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3761.4	Semi standard non polar	33892256
Ganodermanontriol,2TMS,isomer #6	CC(CCC(O)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3744.9	Semi standard non polar	33892256
Ganodermanontriol,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3890.8	Semi standard non polar	33892256
Ganodermanontriol,3TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3729.0	Semi standard non polar	33892256
Ganodermanontriol,3TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3710.3	Semi standard non polar	33892256
Ganodermanontriol,3TMS,isomer #4	CC(CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3758.0	Semi standard non polar	33892256
Ganodermanontriol,4TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3764.2	Semi standard non polar	33892256
Ganodermanontriol,4TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3702.1	Standard non polar	33892256
Ganodermanontriol,1TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4113.4	Semi standard non polar	33892256
Ganodermanontriol,1TBDMS,isomer #2	CC(CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4117.4	Semi standard non polar	33892256
Ganodermanontriol,1TBDMS,isomer #3	CC(CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4103.2	Semi standard non polar	33892256
Ganodermanontriol,1TBDMS,isomer #4	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4056.9	Semi standard non polar	33892256
Ganodermanontriol,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4335.0	Semi standard non polar	33892256
Ganodermanontriol,2TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4323.5	Semi standard non polar	33892256
Ganodermanontriol,2TBDMS,isomer #3	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4213.7	Semi standard non polar	33892256
Ganodermanontriol,2TBDMS,isomer #4	CC(CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4343.0	Semi standard non polar	33892256
Ganodermanontriol,2TBDMS,isomer #5	CC(CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4206.6	Semi standard non polar	33892256
Ganodermanontriol,2TBDMS,isomer #6	CC(CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4193.6	Semi standard non polar	33892256
Ganodermanontriol,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4577.3	Semi standard non polar	33892256
Ganodermanontriol,3TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4412.3	Semi standard non polar	33892256
Ganodermanontriol,3TBDMS,isomer #3	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4374.3	Semi standard non polar	33892256
Ganodermanontriol,3TBDMS,isomer #4	CC(CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4437.5	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 - Ganodermanontriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-6005900000-69446f324bcf491ad8d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermanontriol GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1021129000-b72e474cb72ef9c40a4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermanontriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermanontriol 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 - Ganodermanontriol 10V, Positive-QTOF	splash10-05fr-0001900000-c747816c847779d411dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 20V, Positive-QTOF	splash10-0a4r-4107900000-800d3235b568b3bb9dea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 40V, Positive-QTOF	splash10-056r-9038600000-e74d41091ca3c8d0564e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 10V, Negative-QTOF	splash10-00di-1000900000-f21f09593b16ac47afa2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 20V, Negative-QTOF	splash10-00di-4003900000-894b4d4c46f99d61ff03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 40V, Negative-QTOF	splash10-00fr-9102300000-21bfeb0ac1490302bf73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 10V, Positive-QTOF	splash10-000f-0601900000-049d38231df599f96289	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 20V, Positive-QTOF	splash10-000i-9727800000-ba7a6d49d6144800dd90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 40V, Positive-QTOF	splash10-0gvy-8269000000-e53fa94bc561e8782a5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 10V, Negative-QTOF	splash10-00di-0000900000-2a929ec71135ea4b7947	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 20V, Negative-QTOF	splash10-0fk9-2002900000-a627fc2ad1638e74fe4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanontriol 40V, Negative-QTOF	splash10-014r-4007900000-43663594da2b619c1fb3	2021-09-22	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

FDB014781

KNApSAcK ID

C00023867

Chemspider ID

57971991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ganodermanontriol

METLIN ID

Not Available

PubChem Compound

75596326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852891

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 Ganodermanontriol (HMDB0035977)

MOL for HMDB0035977 (Ganodermanontriol)

3D MOL for HMDB0035977 (Ganodermanontriol)

3D SDF for HMDB0035977 (Ganodermanontriol)

3D-SDF for HMDB0035977 (Ganodermanontriol)

PDB for HMDB0035977 (Ganodermanontriol)

3D PDB for HMDB0035977 (Ganodermanontriol)

SMILES for HMDB0035977 (Ganodermanontriol)

INCHI for HMDB0035977 (Ganodermanontriol)

Structure for HMDB0035977 (Ganodermanontriol)

3D Structure for HMDB0035977 (Ganodermanontriol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra