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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:04:30 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036010

Secondary Accession Numbers

HMDB36010

Metabolite Identification

Common Name

Cinnzeylanol

Description

Cinnzeylanol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Cinnzeylanol.

Structure

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


  Mrv0541 05061308502D          

 27 31  0  0  0  0            999 V2000
    1.2988    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    1.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -1.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    1.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0036010
     RDKit          3D
Cinnzeylanol
 59 63  0  0  0  0  0  0  0  0999 V2000
   -4.1594    2.4033    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    1.1545    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.1229    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -0.8765   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -0.8124    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -0.9185    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.7156   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -3.1617    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.4297   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.0061   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    0.2679   -2.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.7620   -1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.5457   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.5762    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.6561   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    0.3440    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.1382    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.1413    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.4699    2.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.5351    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.3894   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.9175   -1.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0485    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    1.1806   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.4500    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.5169   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    1.9380   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    2.3813   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    3.3251    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    2.4756    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    0.8934    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.5434   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.4874    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -1.8876   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.5218   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -1.7017    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -3.5839   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -3.6904    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.4035    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.5705   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -2.1685   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.3380   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    1.9996    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    2.3656   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.7194    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -2.4345    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.8221    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.4850   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -1.5825   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.8147    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    2.1866   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.0326   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    1.1626   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -0.1635    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.3617    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.5241    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    1.9961   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    2.3592   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.5982   -0.1271 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 14  2  1  0
 26 16  1  0
 13  5  1  0
 18  7  1  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END


  Mrv0541 05061308502D          

 27 31  0  0  0  0            999 V2000
    1.2988    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    1.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -1.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    1.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036010

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3

> <INCHI_KEY>
TVHZPQAYPSOHQT-UHFFFAOYSA-N

> <FORMULA>
C20H32O7

> <MOLECULAR_WEIGHT>
384.4639

> <EXACT_MASS>
384.214803378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90868153897061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.7030382963333336

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.11221172571741

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.318233882696607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3022926934272263

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
93.5075

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036010
     RDKit          3D
Cinnzeylanol
 59 63  0  0  0  0  0  0  0  0999 V2000
   -4.1594    2.4033    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    1.1545    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.1229    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -0.8765   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -0.8124    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -0.9185    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.7156   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -3.1617    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.4297   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.0061   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    0.2679   -2.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.7620   -1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.5457   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.5762    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.6561   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    0.3440    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.1382    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.1413    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.4699    2.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.5351    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.3894   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.9175   -1.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0485    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    1.1806   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.4500    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.5169   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    1.9380   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    2.3813   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    3.3251    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    2.4756    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    0.8934    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.5434   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.4874    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -1.8876   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.5218   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -1.7017    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -3.5839   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -3.6904    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.4035    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.5705   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -2.1685   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.3380   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    1.9996    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    2.3656   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.7194    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -2.4345    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.8221    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.4850   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -1.5825   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.8147    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    2.1866   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.0326   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    1.1626   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -0.1635    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.3617    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.5241    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    1.9961   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    2.3592   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.5982   -0.1271 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 14  2  1  0
 26 16  1  0
 13  5  1  0
 18  7  1  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  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       2.424   2.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.021   1.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.514   1.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.139  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.479  -1.569   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.992  -0.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.922  -1.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.460  -3.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.953   0.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.549   1.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.465   0.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.002   1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.184  -2.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.941  -0.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.574  -0.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.460  -1.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.977  -0.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.764  -2.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.794   0.139   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.239   0.338   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.961   2.577   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.085  -0.451   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.128  -2.848   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.670  -2.123   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.133  -3.635   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.438   1.910   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.023  -1.107   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    7   11                                                       
CONECT    7    6   16                                                       
CONECT    8   13   18                                                       
CONECT    9   15   17                                                       
CONECT   10    1    2   15                                                  
CONECT   11    3    6   12                                                  
CONECT   12   11   19   21                                                  
CONECT   13    4    8   16   17                                             
CONECT   14    5   15   18   20                                             
CONECT   15    9   10   14   22                                             
CONECT   16    7   13   19   23                                             
CONECT   17    9   13   20   24                                             
CONECT   18    8   14   25   27                                             
CONECT   19   12   16   20   27                                             
CONECT   20   14   17   19   26                                             
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   20                                                            
CONECT   27   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0036010
HETATM    1  C1  UNL     1      -4.159   2.403   0.894  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.266   1.154   0.966  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.887   0.123   0.110  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.923  -0.877  -0.495  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.686  -0.812   0.288  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.854  -0.918   1.653  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.569  -1.716  -0.113  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.808  -3.162   0.105  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.126  -1.430  -1.519  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.266  -0.006  -1.705  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.730   0.268  -2.960  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.875   0.762  -1.365  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.033   0.546  -0.014  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.882   1.576   0.606  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.997   2.656  -0.299  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.324   0.344   0.577  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.622   1.138   1.631  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.502  -1.141   0.831  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.253  -1.470   2.142  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.830  -1.535   0.317  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.374  -0.389  -0.525  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.645  -0.918  -1.798  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.643   0.048   0.063  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.345   1.181  -0.666  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.599   0.450   1.516  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.231   0.517  -0.626  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.473   1.938  -0.980  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.752   2.381  -0.065  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.555   3.325   0.838  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.838   2.476   1.742  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.265   0.893   2.066  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.573   0.543  -0.675  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.578  -0.487   0.766  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.381  -1.888  -0.535  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.735  -0.522  -1.540  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.390  -1.702   1.886  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.290  -3.584  -0.797  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.179  -3.690   0.207  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.384  -3.403   1.001  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.055  -1.571  -2.152  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.581  -2.168  -1.916  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.324  -0.338  -3.621  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.380   2.000   1.508  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.414   2.366  -1.146  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.300   0.719   2.463  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.296  -2.435   2.244  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.499  -1.822   1.149  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.751  -2.485  -0.292  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.376  -1.582  -1.659  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.344  -0.815   0.014  1.00  0.00           H  
HETATM   51  H24 UNL     1       4.029   2.187  -0.329  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.345   1.033  -1.757  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.450   1.163  -0.404  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.980  -0.163   2.165  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.649   0.362   1.898  1.00  0.00           H  
HETATM   56  H29 UNL     1       3.344   1.524   1.651  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.169   1.996  -1.828  1.00  0.00           H  
HETATM   58  H31 UNL     1       0.505   2.359  -1.391  1.00  0.00           H  
HETATM   59  H32 UNL     1       1.697   2.598  -0.127  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   14   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   13
CONECT    6   36
CONECT    7    8    9   18
CONECT    8   37   38   39
CONECT    9   10   40   41
CONECT   10   11   12   26
CONECT   11   42
CONECT   12   13
CONECT   13   14   16
CONECT   14   15   43
CONECT   15   44
CONECT   16   17   18   26
CONECT   17   45
CONECT   18   19   20
CONECT   19   46
CONECT   20   21   47   48
CONECT   21   22   23   26
CONECT   22   49
CONECT   23   24   25   50
CONECT   24   51   52   53
CONECT   25   54   55   56
CONECT   26   27
CONECT   27   57   58   59
END

HMDB0036010
     RDKit          3D
Cinnzeylanol
 59 63  0  0  0  0  0  0  0  0999 V2000
   -4.1594    2.4033    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    1.1545    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.1229    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -0.8765   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -0.8124    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -0.9185    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.7156   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -3.1617    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.4297   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.0061   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    0.2679   -2.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.7620   -1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.5457   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.5762    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.6561   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    0.3440    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.1382    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.1413    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.4699    2.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.5351    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.3894   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.9175   -1.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0485    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    1.1806   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.4500    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.5169   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    1.9380   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    2.3813   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    3.3251    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    2.4756    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    0.8934    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.5434   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.4874    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -1.8876   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.5218   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -1.7017    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -3.5839   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -3.6904    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.4035    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.5705   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -2.1685   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.3380   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    1.9996    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    2.3656   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.7194    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -2.4345    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.8221    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.4850   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -1.5825   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.8147    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    2.1866   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.0326   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    1.1626   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -0.1635    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.3617    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.5241    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    1.9961   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    2.3592   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.5982   -0.1271 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 14  2  1  0
 26 16  1  0
 13  5  1  0
 18  7  1  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Deoxy-ryanodol	HMDB
3-Deoxyryanodol	HMDB

Chemical Formula

C₂₀H₃₂O₇

Average Molecular Weight

384.4639

Monoisotopic Molecular Weight

384.214803378

IUPAC Name

3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol

Traditional Name

11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol

CAS Registry Number

62394-04-1

SMILES

CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C

InChI Identifier

InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3

InChI Key

TVHZPQAYPSOHQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Ryanodane diterpenoid
Oxepane
Oxane
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Hemiacetal
Organoheterocyclic compound
Polyol
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036010)

Source

Endogenous

Endogenous (HMDB: HMDB0036010)

Plant

Plant (HMDB: HMDB0036010)

Animal

Animal (HMDB: HMDB0036010)

Exogenous

Food

Food (HMDB: HMDB0036010)

Herb and spice

Spice

Chinese cinnamon (FooDB: FOOD00050)
Ceylon cinnamon (FooDB: FOOD00051)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036010)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036010)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036010)

Lipid metabolism pathway (HMDB: HMDB0036010)

Cellular process

Cell signaling (HMDB: HMDB0036010)

Biochemical process

Lipid transport (HMDB: HMDB0036010)

Role

Biological role

Energy source (HMDB: HMDB0036010)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036010)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	278 - 279 °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	30.1 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	-0.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.51 m³·mol⁻¹	ChemAxon
Polarizability	39.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	189.182	31661259
DarkChem	[M-H]-	176.245	31661259
DeepCCS	[M-2H]-	231.985	30932474
DeepCCS	[M+Na]+	207.212	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	197.9	32859911
AllCCS	[M+HCOO]-	198.3	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.	3.85 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6412 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	125.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1752.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	150.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	136.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	580.7 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	551.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	693.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	269.7 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	1096.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	184.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	140.8 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	127.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinnzeylanol	CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C	4143.5	Standard polar	33892256
Cinnzeylanol	CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C	2655.1	Standard non polar	33892256
Cinnzeylanol	CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C	2946.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinnzeylanol,1TMS,isomer #1	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2897.0	Semi standard non polar	33892256
Cinnzeylanol,1TMS,isomer #2	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2934.5	Semi standard non polar	33892256
Cinnzeylanol,1TMS,isomer #3	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)C)C41C	2943.6	Semi standard non polar	33892256
Cinnzeylanol,1TMS,isomer #4	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	2928.4	Semi standard non polar	33892256
Cinnzeylanol,1TMS,isomer #5	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)C)C41C	2932.4	Semi standard non polar	33892256
Cinnzeylanol,1TMS,isomer #6	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2921.0	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2860.3	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #10	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)C)C41C	2912.0	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #11	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	2909.9	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #12	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2892.2	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #13	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	2905.0	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #14	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2878.3	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #15	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2875.8	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #2	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2875.1	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #3	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2871.4	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #4	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2849.3	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #5	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2845.3	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #6	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2875.7	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2897.5	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #8	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2885.0	Semi standard non polar	33892256
Cinnzeylanol,2TMS,isomer #9	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2881.8	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2831.6	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #10	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2822.4	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #11	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2844.8	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #12	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2838.5	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #13	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2834.1	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #14	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2859.6	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #15	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2851.5	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #16	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2847.9	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #17	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	2870.7	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #18	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2840.4	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #19	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2851.7	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #2	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2816.8	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #20	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2842.1	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #3	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2812.0	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #4	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2802.2	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #5	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2845.8	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #6	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2835.4	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2835.5	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #8	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2821.6	Semi standard non polar	33892256
Cinnzeylanol,3TMS,isomer #9	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2819.7	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2839.1	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #10	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2837.9	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #11	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2861.8	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #12	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2855.9	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #13	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2864.7	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #14	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2867.6	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #15	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2864.1	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #2	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2838.6	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #3	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2830.8	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #4	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2840.2	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #5	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2826.1	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #6	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2834.2	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2844.7	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #8	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2839.2	Semi standard non polar	33892256
Cinnzeylanol,4TMS,isomer #9	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2840.3	Semi standard non polar	33892256
Cinnzeylanol,5TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2862.9	Semi standard non polar	33892256
Cinnzeylanol,5TMS,isomer #2	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2850.8	Semi standard non polar	33892256
Cinnzeylanol,5TMS,isomer #3	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2854.6	Semi standard non polar	33892256
Cinnzeylanol,5TMS,isomer #4	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2856.4	Semi standard non polar	33892256
Cinnzeylanol,5TMS,isomer #5	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2855.8	Semi standard non polar	33892256
Cinnzeylanol,5TMS,isomer #6	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2878.6	Semi standard non polar	33892256
Cinnzeylanol,6TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2850.6	Semi standard non polar	33892256
Cinnzeylanol,1TBDMS,isomer #1	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3143.8	Semi standard non polar	33892256
Cinnzeylanol,1TBDMS,isomer #2	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3162.6	Semi standard non polar	33892256
Cinnzeylanol,1TBDMS,isomer #3	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)C)C41C	3194.5	Semi standard non polar	33892256
Cinnzeylanol,1TBDMS,isomer #4	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	3163.9	Semi standard non polar	33892256
Cinnzeylanol,1TBDMS,isomer #5	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)C)C41C	3173.2	Semi standard non polar	33892256
Cinnzeylanol,1TBDMS,isomer #6	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3166.0	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #1	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3340.3	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #10	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)C)C41C	3408.1	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #11	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	3404.9	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #12	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3390.5	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #13	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	3382.9	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #14	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3367.3	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #15	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3369.0	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #2	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3373.3	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #3	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3352.3	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #4	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3346.2	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #5	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3333.7	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #6	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3370.0	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3397.7	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #8	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3366.9	Semi standard non polar	33892256
Cinnzeylanol,2TBDMS,isomer #9	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3372.4	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #1	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3563.8	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #10	CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3538.1	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #11	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3592.3	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #12	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3563.5	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #13	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3574.4	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #14	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3590.6	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #15	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3596.0	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #16	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3580.4	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #17	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)C)C41C	3598.5	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #18	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3578.2	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #19	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3579.0	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #2	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3533.5	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #20	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3564.7	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #3	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3534.1	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #4	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3525.0	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #5	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3571.0	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #6	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3553.8	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3559.9	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #8	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3532.7	Semi standard non polar	33892256
Cinnzeylanol,3TBDMS,isomer #9	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3531.8	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #1	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3725.0	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #10	CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3731.7	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #11	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3759.3	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #12	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3765.3	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #13	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3761.0	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #14	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3781.6	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #15	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3752.7	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #2	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3718.1	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #3	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3720.0	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #4	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3715.6	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #5	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3707.6	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #6	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3720.4	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3716.4	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #8	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3730.7	Semi standard non polar	33892256
Cinnzeylanol,4TBDMS,isomer #9	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3730.7	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 - Cinnzeylanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-9026000000-d8a1d3451b0efa7869a6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnzeylanol GC-MS (4 TMS) - 70eV, Positive	splash10-0a6r-6900045000-319f07dfa1876add43a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnzeylanol 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 - Cinnzeylanol 10V, Positive-QTOF	splash10-014r-0009000000-d9c63e10513ca8845094	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 20V, Positive-QTOF	splash10-014j-1009000000-f510535922d2e4d43277	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 40V, Positive-QTOF	splash10-052b-9018000000-2d0f8641ba7d5c54559a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 10V, Negative-QTOF	splash10-001i-0009000000-0c58b4c1a6897d27e7f0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 20V, Negative-QTOF	splash10-00lr-0009000000-38cfbc2c6a7618bf4be6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 40V, Negative-QTOF	splash10-0002-5089000000-edb6a9882a1ef2edfb9c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 10V, Positive-QTOF	splash10-000i-0009000000-626f2e28b1bd014b78e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 20V, Positive-QTOF	splash10-00ks-0009000000-32f0bed6055584f18c51	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 40V, Positive-QTOF	splash10-0aou-9003000000-6028e9d9500bb343c36e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 10V, Negative-QTOF	splash10-001i-0009000000-6c021a736e3ed4a833d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 20V, Negative-QTOF	splash10-001i-0009000000-6c021a736e3ed4a833d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanol 40V, Negative-QTOF	splash10-001i-0009000000-6c021a736e3ed4a833d5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB014826

KNApSAcK ID

Not Available

Chemspider ID

35014063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75069470

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1853171

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 Cinnzeylanol (HMDB0036010)

MOL for HMDB0036010 (Cinnzeylanol)

3D MOL for HMDB0036010 (Cinnzeylanol)

3D SDF for HMDB0036010 (Cinnzeylanol)

3D-SDF for HMDB0036010 (Cinnzeylanol)

PDB for HMDB0036010 (Cinnzeylanol)

3D PDB for HMDB0036010 (Cinnzeylanol)

SMILES for HMDB0036010 (Cinnzeylanol)

INCHI for HMDB0036010 (Cinnzeylanol)

Structure for HMDB0036010 (Cinnzeylanol)

3D Structure for HMDB0036010 (Cinnzeylanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra