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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:53:30 UTC

Update Date

2021-09-24 02:53:30 UTC

HMDB ID

HMDB0303569

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Multiflorenol

Description

Multiflorenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Multiflorenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Multiflorenol can be found in bitter gourd and muskmelon, which makes multiflorenol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241218082D          

 31 35  0  0  0  0            999 V2000
    0.0397   -3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6872    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5770   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0410    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5770    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0303569
     RDKit          3D
Multiflorenol
 81 85  0  0  0  0  0  0  0  0999 V2000
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 31 81  1  0
M  END


  Mrv0541 02241218082D          

 31 35  0  0  0  0            999 V2000
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303569

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3

> <INCHI_KEY>
ZDFUASMRJUVZJP-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.23809023308494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
7.53

> <JCHEM_LOGP>
7.403140834333334

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.554178983383924

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021126678707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.9073

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303569
     RDKit          3D
Multiflorenol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.9218    2.0525   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    0.8300   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.6224   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -0.3783    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -1.3843    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -0.6729    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    0.1621    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.6145    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -1.2747    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.1281    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.1037    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -0.1567    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.0652    1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.0931    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.5954    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -0.2339    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -0.1016    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305   -1.3349   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    1.0497   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    2.1627    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.1048   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.9443   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -0.3286   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.4342   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -0.4228   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    0.4130   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.7289   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.2306   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -1.6058   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.0541    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    1.2281    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.8360   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    1.7670   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    2.4795    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    1.2276   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -0.4598   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.9372   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.0847    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295   -0.9653   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -2.2376    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.8339    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.7544    3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    0.7755    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.5969    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.6354    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.7654    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -1.0035    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.1801    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.8121    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.6680    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    0.8067    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.2757    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    1.0998    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.5076    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.6857    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183   -0.9704    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -0.1552    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    0.8806    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.3270   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.0708   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -2.3038   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.1476   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    2.9506   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    2.1701   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.4836   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.8637   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    0.9454   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -2.2843   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -1.0658   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.8469   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.5252   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    1.4378   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.0960   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    1.7424   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.5973   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -2.3757   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.5680   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -2.0439   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -0.5764   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    1.8703    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    1.8354   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.074  -6.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.132  -5.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.434  -4.453   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.793  -5.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.641  -3.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.491  -2.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.283  -1.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.793  -0.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.132   3.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.491   2.792   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.491   1.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.283   0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.074   1.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.283   0.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.283  -1.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.074  -2.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.584  -2.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.077  -3.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.434  -4.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.037  -7.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.434  -5.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.944  -5.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.735   2.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.226   2.641   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.434   3.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.434   5.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.077   5.812   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.074   7.321   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.037   6.567   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.434   5.056   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.944   4.906   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5   18                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   16                                             
CONECT    8    7                                                            
CONECT    9   10   24   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   18                                             
CONECT   17   16                                                            
CONECT   18    3   16   19                                                  
CONECT   19   18   21                                                       
CONECT   20   21                                                            
CONECT   21    1   19   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    9   13   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    9   27   29   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0303569
HETATM    1  C1  UNL     1      -5.922   2.052  -0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.036   0.830  -0.366  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.923   0.622  -1.889  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.548  -0.378   0.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.652  -1.384   0.897  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.371  -0.673   1.392  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.020   0.162   2.435  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.397  -1.615   2.014  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.965  -1.275   1.986  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.558  -0.128   1.094  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.668   1.104   1.915  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.878  -0.157   0.694  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.787   0.065   1.627  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.241   0.093   1.507  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.692  -0.595   0.275  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.133  -0.234   0.053  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.811  -0.102   1.430  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.930  -1.335  -0.638  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.375   1.050  -0.651  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.003   2.163   0.107  1.00  0.00           O  
HETATM   21  C20 UNL     1       4.623   1.105  -1.931  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.148   0.944  -1.625  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.821  -0.329  -0.924  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.229  -1.434  -1.932  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.344  -0.423  -0.654  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.513   0.413  -1.588  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.873   0.729  -1.118  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.432  -0.231  -0.104  1.00  0.00           C  
HETATM   29  C28 UNL     1      -1.308  -1.606  -0.777  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.893  -0.054   0.135  1.00  0.00           C  
HETATM   31  C30 UNL     1      -3.588   1.228   0.014  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.502   2.836  -0.922  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.931   1.767  -0.593  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.923   2.480   0.778  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.140   1.228  -2.337  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.840  -0.460  -2.132  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.887   0.937  -2.386  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.386  -0.085   0.965  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.130  -0.965  -0.522  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.397  -2.238   0.248  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.199  -1.834   1.766  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.398   0.754   3.093  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.870   0.775   2.128  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.488  -0.597   3.147  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.635  -2.635   1.580  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.737  -1.765   3.083  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.622  -1.003   3.014  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.299  -2.180   1.799  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.188   1.812   1.779  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.617   1.668   1.848  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.748   0.807   3.003  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.480   0.276   2.694  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.682   1.100   1.674  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.665  -0.508   2.371  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.661  -1.686   0.476  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.618  -0.970   2.067  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.918  -0.155   1.198  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.673   0.881   1.884  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.866  -1.327  -1.720  1.00  0.00           H  
HETATM   60  H29 UNL     1       7.011  -1.071  -0.412  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.695  -2.304  -0.142  1.00  0.00           H  
HETATM   62  H31 UNL     1       6.475   1.148  -0.797  1.00  0.00           H  
HETATM   63  H32 UNL     1       5.570   2.951  -0.102  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.725   2.170  -2.308  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.005   0.484  -2.732  1.00  0.00           H  
HETATM   66  H35 UNL     1       2.864   1.864  -1.100  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.644   0.945  -2.611  1.00  0.00           H  
HETATM   68  H37 UNL     1       3.702  -2.284  -1.449  1.00  0.00           H  
HETATM   69  H38 UNL     1       3.756  -1.066  -2.797  1.00  0.00           H  
HETATM   70  H39 UNL     1       2.249  -1.847  -2.334  1.00  0.00           H  
HETATM   71  H40 UNL     1       1.188  -1.525  -0.819  1.00  0.00           H  
HETATM   72  H41 UNL     1       0.997   1.438  -1.591  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.575   0.096  -2.642  1.00  0.00           H  
HETATM   74  H43 UNL     1      -1.011   1.742  -0.688  1.00  0.00           H  
HETATM   75  H44 UNL     1      -1.534   0.597  -2.031  1.00  0.00           H  
HETATM   76  H45 UNL     1      -0.892  -2.376  -0.135  1.00  0.00           H  
HETATM   77  H46 UNL     1      -0.938  -1.568  -1.817  1.00  0.00           H  
HETATM   78  H47 UNL     1      -2.347  -2.044  -0.982  1.00  0.00           H  
HETATM   79  H48 UNL     1      -3.288  -0.576  -0.820  1.00  0.00           H  
HETATM   80  H49 UNL     1      -3.690   1.870   0.883  1.00  0.00           H  
HETATM   81  H50 UNL     1      -3.132   1.835  -0.797  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   31
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   30
CONECT    7   42   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   12   28
CONECT   11   49   50   51
CONECT   12   13   13   25
CONECT   13   14   52
CONECT   14   15   53   54
CONECT   15   16   23   55
CONECT   16   17   18   19
CONECT   17   56   57   58
CONECT   18   59   60   61
CONECT   19   20   21   62
CONECT   20   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25
CONECT   24   68   69   70
CONECT   25   26   71
CONECT   26   27   72   73
CONECT   27   28   74   75
CONECT   28   29   30
CONECT   29   76   77   78
CONECT   30   31   79
CONECT   31   80   81
END

HMDB0303569
     RDKit          3D
Multiflorenol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.9218    2.0525   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    0.8300   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.6224   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -0.3783    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -1.3843    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -0.6729    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    0.1621    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.6145    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -1.2747    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.1281    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.1037    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -0.1567    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.0652    1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.0931    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.5954    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -0.2339    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -0.1016    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305   -1.3349   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    1.0497   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    2.1627    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.1048   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.9443   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -0.3286   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.4342   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -0.4228   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    0.4130   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.7289   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.2306   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -1.6058   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.0541    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    1.2281    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.8360   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    1.7670   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    2.4795    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    1.2276   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -0.4598   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.9372   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.0847    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295   -0.9653   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -2.2376    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.8339    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.7544    3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    0.7755    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.5969    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.6354    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.7654    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -1.0035    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.1801    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.8121    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.6680    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    0.8067    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.2757    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    1.0998    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.5076    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.6857    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183   -0.9704    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -0.1552    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    0.8806    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.3270   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.0708   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -2.3038   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.1476   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    2.9506   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    2.1701   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.4836   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.8637   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    0.9454   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -2.2843   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -1.0658   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.8469   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.5252   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    1.4378   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.0960   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    1.7424   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.5973   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -2.3757   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.5680   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -2.0439   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -0.5764   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    1.8703    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    1.8354   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

Traditional Name

4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1

InChI Identifier

InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3

InChI Key

ZDFUASMRJUVZJP-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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-13049 )

Ontology

Not Available

Muskmelon (FooDB: FOOD00064)
Bitter gourd (FooDB: FOOD00115)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.53	ALOGPS
logP	7.4	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.91 m³·mol⁻¹	ChemAxon
Polarizability	54.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.557	32859911
AllCCS	[M+H-H2O]+	215.776	32859911
AllCCS	[M+Na]+	219.665	32859911
AllCCS	[M+NH4]+	219.196	32859911
AllCCS	[M-H]-	211.65	32859911
AllCCS	[M+Na-2H]-	213.466	32859911
AllCCS	[M+HCOO]-	215.618	32859911
DeepCCS	[M+H]+	212.61	30932474
DeepCCS	[M-H]-	210.252	30932474
DeepCCS	[M-2H]-	244.144	30932474
DeepCCS	[M+Na]+	219.372	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 10V, Positive-QTOF	splash10-0a6r-0000900000-35814283c52916c37f2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 20V, Positive-QTOF	splash10-0a6r-2459800000-01b60eaf3a4e7c4d3992	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 40V, Positive-QTOF	splash10-0uds-1669100000-f9ffbe5c38145d2053a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 10V, Negative-QTOF	splash10-004i-0000900000-705365b0701f264cda97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 20V, Negative-QTOF	splash10-004i-0000900000-aa617992fa38e5ff446c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 40V, Negative-QTOF	splash10-0a4l-1009500000-efb239ebd9d35fcfdfcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 10V, Positive-QTOF	splash10-004i-0000900000-962f5447cffd47390f0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 20V, Positive-QTOF	splash10-0a4i-2029200000-e7162c91754efcd08505	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 40V, Positive-QTOF	splash10-052r-6971000000-31a224273522e8d11ee6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorenol 40V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB015697

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Multiflorenol (HMDB0303569)

MOL for HMDB0303569 (Multiflorenol)

3D MOL for HMDB0303569 (Multiflorenol)

3D SDF for HMDB0303569 (Multiflorenol)

3D-SDF for HMDB0303569 (Multiflorenol)

PDB for HMDB0303569 (Multiflorenol)

3D PDB for HMDB0303569 (Multiflorenol)

SMILES for HMDB0303569 (Multiflorenol)

INCHI for HMDB0303569 (Multiflorenol)

Structure for HMDB0303569 (Multiflorenol)

3D Structure for HMDB0303569 (Multiflorenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra