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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:52:23 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036706

Secondary Accession Numbers

HMDB36706

Metabolite Identification

Common Name

Steviol

Description

Steviol belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Based on a literature review a significant number of articles have been published on Steviol.

Structure

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

HMDB0036706
     RDKit          3D
Steviol
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.1735    0.8137    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    0.4018    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.1220    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.6774    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.8005    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.3703    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0358    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.0244    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.3791    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -0.6432    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -1.6965    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.0455    2.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.8653   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.8683   -1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.8864   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.1868   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.4912   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    0.1001   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.4191   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.1809   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    0.1118   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -0.0893   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -1.1961   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    1.0058    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.9807    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.0835    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -0.4515    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -2.7009   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.1618    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -2.1287    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.3939    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.8213    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    2.1640    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.4487   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.5737    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.7149    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -1.9144   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -0.4830   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -1.8270   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -0.0698   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -1.8697   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -0.5738   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.3773   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.5305   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    1.4652   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -0.4175   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    2.1288   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.8997   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.9607   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    2.1280   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    0.1362   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.9109    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.5235   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21  2  1  0
 18  4  1  0
 23  4  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv0541 05061309172D          

 23 26  0  0  0  0            999 V2000
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036706

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1CCC13CC(=C)C(O)(C1)CCC23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)

> <INCHI_KEY>
QFVOYBUQQBFCRH-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.34129257432005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.6485309993333326

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.28616542238373

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.704006032449091

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9240323527129165

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
88.89169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
steviol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036706
     RDKit          3D
Steviol
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.1735    0.8137    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    0.4018    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.1220    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.6774    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.8005    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.3703    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0358    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.0244    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.3791    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -0.6432    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -1.6965    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.0455    2.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.8653   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.8683   -1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.8864   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.1868   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.4912   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    0.1001   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.4191   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.1809   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    0.1118   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -0.0893   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -1.1961   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    1.0058    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.9807    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.0835    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -0.4515    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -2.7009   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.1618    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -2.1287    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.3939    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.8213    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    2.1640    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.4487   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.5737    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.7149    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -1.9144   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -0.4830   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -1.8270   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -0.0698   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -1.8697   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -0.5738   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.3773   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.5305   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    1.4652   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -0.4175   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    2.1288   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.8997   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.9607   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    2.1280   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    0.1362   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.9109    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.5235   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21  2  1  0
 18  4  1  0
 23  4  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  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       0.081   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.478   3.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.305  -0.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.468   3.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.934   4.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.964   3.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.932   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.356   4.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.762   0.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    7    8                                                       
CONECT    5    9   14                                                       
CONECT    6   10   15                                                       
CONECT    7    4   17                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11   13   19                                                       
CONECT   12   19   20                                                       
CONECT   13    1   11   20                                                  
CONECT   14    5   17   18                                                  
CONECT   15    6   17   19                                                  
CONECT   16   18   21   22                                                  
CONECT   17    2    7   14   15                                             
CONECT   18    3    8   14   16                                             
CONECT   19    9   11   12   15                                             
CONECT   20   10   12   13   23                                             
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0036706
HETATM    1  C1  UNL     1       4.174   0.814   2.089  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.302   0.402   1.209  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.861   0.122   1.390  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.421  -0.677   0.189  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.562  -1.801   0.673  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.823  -1.370   0.932  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.230  -0.036   0.407  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.753  -0.024   0.433  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.307   1.379   0.475  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.114  -0.643   1.764  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.780  -1.697   1.861  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.705  -0.046   2.965  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.386  -0.865  -0.612  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.717  -0.868  -1.938  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.232  -0.886  -1.892  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.654   0.187  -0.954  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.058   1.491  -1.589  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.824   0.100  -0.927  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.558   1.419  -1.007  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.038   1.181  -1.117  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.567   0.112  -0.216  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.897  -0.089  -0.495  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.770  -1.196  -0.339  1.00  0.00           C  
HETATM   24  H1  UNL     1       3.901   1.006   3.121  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.210   0.981   1.819  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.370   1.083   1.523  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.667  -0.452   2.345  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.652  -2.701  -0.004  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.025  -2.162   1.639  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.514  -2.129   0.456  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.057  -1.394   2.025  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.953   0.821   1.083  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.555   2.164   0.462  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.061   1.449  -0.356  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.930   1.574   1.399  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.256   0.715   3.379  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.529  -1.914  -0.239  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.434  -0.483  -0.765  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.024  -1.827  -2.454  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.136  -0.070  -2.618  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.812  -1.870  -1.710  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.866  -0.574  -2.915  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.696   2.377  -1.072  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.165   1.530  -1.813  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.612   1.465  -2.630  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.122  -0.418  -1.895  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.312   2.129  -0.222  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.261   1.900  -1.976  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.361   0.961  -2.160  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.542   2.128  -0.832  1.00  0.00           H  
HETATM   51  H28 UNL     1       5.045   0.136  -1.449  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.220  -1.911   0.351  1.00  0.00           H  
HETATM   53  H30 UNL     1       2.696  -1.523  -1.377  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   21
CONECT    3    4   26   27
CONECT    4    5   18   23
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   16   32
CONECT    8    9   10   13
CONECT    9   33   34   35
CONECT   10   11   11   12
CONECT   12   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   18
CONECT   17   43   44   45
CONECT   18   19   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   52   53
END

HMDB0036706
     RDKit          3D
Steviol
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.1735    0.8137    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    0.4018    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.1220    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.6774    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.8005    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.3703    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0358    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.0244    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.3791    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -0.6432    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -1.6965    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.0455    2.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.8653   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.8683   -1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.8864   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.1868   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.4912   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    0.1001   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.4191   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.1809   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    0.1118   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -0.0893   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -1.1961   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    1.0058    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.9807    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.0835    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -0.4515    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -2.7009   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.1618    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -2.1287    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.3939    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.8213    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    2.1640    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.4487   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.5737    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.7149    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -1.9144   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -0.4830   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -1.8270   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -0.0698   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -1.8697   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -0.5738   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.3773   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.5305   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    1.4652   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -0.4175   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    2.1288   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.8997   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.9607   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    2.1280   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    0.1362   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.9109    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.5235   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21  2  1  0
 18  4  1  0
 23  4  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Steviol	HMDB
13-Hydroxy-kaur-16-en-18-Oic acid	HMDB
Hydroxydehydrostevic acid	HMDB
13-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate	Generator
Steviol, (+,-)-isomer	MeSH
Steviol, 3H-labeled	MeSH
Steviol	MeSH

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

Traditional Name

steviol

CAS Registry Number

471-80-7

SMILES

CC12CCCC(C)(C1CCC13CC(=C)C(O)(C1)CCC23)C(O)=O

InChI Identifier

InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)

InChI Key

QFVOYBUQQBFCRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Tertiary alcohol
Cyclic alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0036706)

Source

Endogenous

Endogenous (HMDB: HMDB0036706)

Plant

Plant (HMDB: HMDB0036706)
Cucurbitaceae (HMDB: HMDB0036706)

Animal

Animal (HMDB: HMDB0036706)

Exogenous

Food

Food (HMDB: HMDB0036706)

Gourd

Japanese pumpkin (FooDB: FOOD00886)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036706)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036706)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036706)

Lipid metabolism pathway (HMDB: HMDB0036706)

Cellular process

Cell signaling (HMDB: HMDB0036706)

Biochemical process

Lipid transport (HMDB: HMDB0036706)

Role

Biological role

Energy source (HMDB: HMDB0036706)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036706)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 °C	Not Available
Boiling Point	464.00 to 465.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.035 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.18	ALOGPS
logP	3.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.89 m³·mol⁻¹	ChemAxon
Polarizability	36.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.284	31661259
DarkChem	[M-H]-	168.673	31661259
DeepCCS	[M-2H]-	208.65	30932474
DeepCCS	[M+Na]+	184.215	30932474
AllCCS	[M+H]+	179.8	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	182.5	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	184.1	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	184.6	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.	7.91 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5564 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2326.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	329.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	198.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	596.7 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	735.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1293.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	444.7 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	1419.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	472.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	319.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	437.2 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	34.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Steviol	CC12CCCC(C)(C1CCC13CC(=C)C(O)(C1)CCC23)C(O)=O	3311.8	Standard polar	33892256
Steviol	CC12CCCC(C)(C1CCC13CC(=C)C(O)(C1)CCC23)C(O)=O	2435.1	Standard non polar	33892256
Steviol	CC12CCCC(C)(C1CCC13CC(=C)C(O)(C1)CCC23)C(O)=O	2571.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Steviol,1TMS,isomer #1	C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O[Si](C)(C)C)C3	2646.3	Semi standard non polar	33892256
Steviol,1TMS,isomer #2	C=C1CC23CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C2CCC1(O)C3	2494.4	Semi standard non polar	33892256
Steviol,2TMS,isomer #1	C=C1CC23CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C2CCC1(O[Si](C)(C)C)C3	2521.4	Semi standard non polar	33892256
Steviol,1TBDMS,isomer #1	C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O[Si](C)(C)C(C)(C)C)C3	2910.5	Semi standard non polar	33892256
Steviol,1TBDMS,isomer #2	C=C1CC23CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C2CCC1(O)C3	2783.0	Semi standard non polar	33892256
Steviol,2TBDMS,isomer #1	C=C1CC23CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C2CCC1(O[Si](C)(C)C(C)(C)C)C3	3039.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Steviol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-0192000000-de1090a4ec1533cb323c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Steviol GC-MS (2 TMS) - 70eV, Positive	splash10-0092-7036900000-a2aed9f4962f4d61b3bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Steviol 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 - Steviol 10V, Positive-QTOF	splash10-0uxr-0049000000-5ae9a49dfa780b709aaa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 20V, Positive-QTOF	splash10-0zgi-0295000000-de545938e500f87f7137	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 40V, Positive-QTOF	splash10-0pvl-3960000000-187f3853f760d905241c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 10V, Negative-QTOF	splash10-014i-0069000000-efddc327a3da1c119a4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 20V, Negative-QTOF	splash10-0601-0093000000-f5154216ed6952d774ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 40V, Negative-QTOF	splash10-0ab9-1091000000-7c1aee023932b02e7beb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 10V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 20V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 40V, Negative-QTOF	splash10-014i-2029000000-20b48f0aaf7fb62a56c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 10V, Positive-QTOF	splash10-00xr-0095000000-18d0bd8a33d68ee36ccb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 20V, Positive-QTOF	splash10-05xr-0092000000-6cbbad8923153dd4cebd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Steviol 40V, Positive-QTOF	splash10-067i-4961000000-5bea034cb1da2fd59ca8	2021-09-25	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

FDB015642

KNApSAcK ID

C00034695

Chemspider ID

277096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Steviol

METLIN ID

Not Available

PubChem Compound

313280

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1014791

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 Steviol (HMDB0036706)

MOL for HMDB0036706 (Steviol)

3D MOL for HMDB0036706 (Steviol)

3D SDF for HMDB0036706 (Steviol)

3D-SDF for HMDB0036706 (Steviol)

PDB for HMDB0036706 (Steviol)

3D PDB for HMDB0036706 (Steviol)

SMILES for HMDB0036706 (Steviol)

INCHI for HMDB0036706 (Steviol)

Structure for HMDB0036706 (Steviol)

3D Structure for HMDB0036706 (Steviol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra