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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:04:35 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036011

Secondary Accession Numbers

HMDB36011

Metabolite Identification

Common Name

Cinnzeylanine

Description

Cinnzeylanine belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Cinnzeylanine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308502D          

 30 34  0  0  0  0            999 V2000
    0.5102    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -1.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0036011
     RDKit          3D
Cinnzeylanine
 64 68  0  0  0  0  0  0  0  0999 V2000
   -2.9350    3.1992    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.9400    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.9148    2.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.8003    0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    0.5647   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.5703   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.2980   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -0.8684   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.6100   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.4978   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.9335    0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.0257   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -3.5064   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.3466   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.1333   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.7771   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.4933   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -0.0004   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -0.0174    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.5865    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.4235    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -2.0761    1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.3323    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.0648    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.0485   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.7968    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -0.0698    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    2.0703    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    0.6433   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    2.1229   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    2.9347    3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    3.8221    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    3.7017    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.2038    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.0704   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298    1.5821   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    2.2815   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    0.7680   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.8423   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -1.3319   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -1.2454   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -2.6929   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -2.8319    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.9334    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -3.8784   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7607   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -1.6095   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.7583   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.2068   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.0711    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -3.0219    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.1064    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.5499    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.8716   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.9526    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -0.4585    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.6334    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -0.7931    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.0189   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    2.2145    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    2.9580    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.5125    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.6113   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.3311   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 18  5  1  0
 29 19  1  0
 18 10  1  0
 21 12  1  0
 29 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
M  END


  Mrv0541 05061308502D          

 30 34  0  0  0  0            999 V2000
    0.5102    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -1.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036011

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3

> <INCHI_KEY>
DFYFOAFKHRTQLA-UHFFFAOYSA-N

> <FORMULA>
C22H34O8

> <MOLECULAR_WEIGHT>
426.5006

> <EXACT_MASS>
426.225368064

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72897427688042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.26191288600000007

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.122166701644785

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320110998745221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3022929800087146

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
102.65899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036011
     RDKit          3D
Cinnzeylanine
 64 68  0  0  0  0  0  0  0  0999 V2000
   -2.9350    3.1992    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.9400    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.9148    2.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.8003    0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    0.5647   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.5703   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.2980   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -0.8684   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.6100   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.4978   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.9335    0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.0257   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -3.5064   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.3466   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.1333   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.7771   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.4933   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -0.0004   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -0.0174    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.5865    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.4235    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -2.0761    1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.3323    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.0648    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.0485   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.7968    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -0.0698    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    2.0703    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    0.6433   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    2.1229   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    2.9347    3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    3.8221    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    3.7017    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.2038    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.0704   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298    1.5821   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    2.2815   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    0.7680   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.8423   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -1.3319   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -1.2454   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -2.6929   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -2.8319    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.9334    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -3.8784   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7607   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -1.6095   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.7583   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.2068   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.0711    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -3.0219    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.1064    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.5499    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.8716   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.9526    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -0.4585    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.6334    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -0.7931    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.0189   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    2.2145    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    2.9580    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.5125    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.6113   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.3311   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 18  5  1  0
 29 19  1  0
 18 10  1  0
 21 12  1  0
 29 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  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       0.952   1.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.506   2.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.347   1.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.258   5.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.422  -1.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.820  -0.586   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.767  -1.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.359  -3.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.876   0.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.501   1.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.301   0.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.749   3.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.861   1.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.071  -2.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.863  -0.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.518  -0.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.327  -1.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.883  -0.965   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.674  -2.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.672   0.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.141   0.333   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.164   3.519   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.057  -0.536   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.973  -2.843   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.591  -2.082   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.032  -3.615   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.213   1.915   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.771   2.604   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.913  -1.090   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7    8   12                                                       
CONECT    8    7   18                                                       
CONECT    9   15   20                                                       
CONECT   10   17   19                                                       
CONECT   11    1    2   17                                                  
CONECT   12    3    7   14                                                  
CONECT   13    4   23   29                                                  
CONECT   14   12   21   29                                                  
CONECT   15    5    9   18   19                                             
CONECT   16    6   17   20   22                                             
CONECT   17   10   11   16   24                                             
CONECT   18    8   15   21   25                                             
CONECT   19   10   15   22   26                                             
CONECT   20    9   16   27   30                                             
CONECT   21   14   18   22   30                                             
CONECT   22   16   19   21   28                                             
CONECT   23   13                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   22                                                            
CONECT   29   13   14                                                       
CONECT   30   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0036011
HETATM    1  C1  UNL     1      -2.935   3.199   2.604  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.881   1.940   1.842  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.429   0.915   2.367  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.278   1.800   0.601  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.286   0.565  -0.028  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.100   0.570  -1.333  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.379   1.298  -1.209  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.318  -0.868  -1.750  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.007  -1.610  -1.918  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.236  -1.498  -0.671  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.013  -1.933   0.393  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.146  -2.026  -0.655  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.274  -3.506  -0.666  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.966  -1.347  -1.730  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.889   0.133  -1.613  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.597   0.777  -2.590  1.00  0.00           O  
HETATM   17  O5  UNL     1      -0.479   0.493  -1.625  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.971  -0.000  -0.427  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.105  -0.017   0.566  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.134   0.586   1.760  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.644  -1.424   0.671  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.072  -2.076   1.755  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.121  -1.332   0.722  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.531   0.065   0.265  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.407  -0.049  -0.811  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.240   0.797   1.366  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.464  -0.070   1.756  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.889   2.070   0.815  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.261   0.643  -0.211  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.103   2.123  -0.181  1.00  0.00           C  
HETATM   31  H1  UNL     1      -2.837   2.935   3.690  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.074   3.822   2.308  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.911   3.702   2.441  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.821  -0.204   0.606  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.469   1.070  -2.099  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.730   1.582  -2.224  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.168   2.281  -0.696  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.159   0.768  -0.641  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.805  -0.842  -2.749  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.977  -1.332  -1.002  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.545  -1.245  -2.832  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.294  -2.693  -2.060  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.394  -2.832   0.261  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.457  -3.933   0.034  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.095  -3.878  -1.674  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.300  -3.761  -0.288  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.454  -1.610  -2.703  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.972  -1.758  -1.827  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.767   0.207  -3.381  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.084   0.071   2.557  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.294  -3.022   1.740  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.591  -2.106   0.082  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.498  -1.550   1.758  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.934  -0.872  -0.806  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.679   0.953   2.283  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.984  -0.458   0.872  1.00  0.00           H  
HETATM   57  H27 UNL     1       5.204   0.633   2.243  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.209  -0.793   2.534  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.078   2.019  -0.265  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.902   2.214   1.274  1.00  0.00           H  
HETATM   61  H31 UNL     1       3.323   2.958   1.069  1.00  0.00           H  
HETATM   62  H32 UNL     1       1.041   2.513   0.837  1.00  0.00           H  
HETATM   63  H33 UNL     1       1.875   2.611  -0.767  1.00  0.00           H  
HETATM   64  H34 UNL     1       0.093   2.331  -0.638  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   34
CONECT    6    7    8   35
CONECT    7   36   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   18
CONECT   11   43
CONECT   12   13   14   21
CONECT   13   44   45   46
CONECT   14   15   47   48
CONECT   15   16   17   29
CONECT   16   49
CONECT   17   18
CONECT   18   19
CONECT   19   20   21   29
CONECT   20   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   52   53
CONECT   24   25   26   29
CONECT   25   54
CONECT   26   27   28   55
CONECT   27   56   57   58
CONECT   28   59   60   61
CONECT   29   30
CONECT   30   62   63   64
END

HMDB0036011
     RDKit          3D
Cinnzeylanine
 64 68  0  0  0  0  0  0  0  0999 V2000
   -2.9350    3.1992    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.9400    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.9148    2.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.8003    0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    0.5647   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.5703   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.2980   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -0.8684   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.6100   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.4978   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.9335    0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.0257   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -3.5064   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.3466   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.1333   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.7771   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.4933   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -0.0004   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -0.0174    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.5865    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.4235    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -2.0761    1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.3323    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.0648    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.0485   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.7968    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -0.0698    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    2.0703    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    0.6433   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    2.1229   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    2.9347    3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    3.8221    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    3.7017    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.2038    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.0704   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298    1.5821   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    2.2815   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    0.7680   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.8423   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -1.3319   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -1.2454   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -2.6929   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -2.8319    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.9334    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -3.8784   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7607   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -1.6095   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.7583   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.2068   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.0711    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -3.0219    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.1064    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.5499    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.8716   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.9526    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -0.4585    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.6334    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -0.7931    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.0189   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    2.2145    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    2.9580    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.5125    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.6113   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.3311   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 18  5  1  0
 29 19  1  0
 18 10  1  0
 21 12  1  0
 29 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6,9,11,13,14-Pentahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₄O₈

Average Molecular Weight

426.5006

Monoisotopic Molecular Weight

426.225368064

IUPAC Name

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

Traditional Name

6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-2-yl acetate

CAS Registry Number

62203-47-8

SMILES

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

InChI Identifier

InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3

InChI Key

DFYFOAFKHRTQLA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036011)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036011)

Source

Endogenous

Endogenous (HMDB: HMDB0036011)

Plant

Plant (HMDB: HMDB0036011)

Animal

Animal (HMDB: HMDB0036011)

Exogenous

Food

Food (HMDB: HMDB0036011)

Herb and spice

Spice

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

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036011)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036011)

Cellular process

Cell signaling (HMDB: HMDB0036011)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036011)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036011)

Nutrient

Nutrient (HMDB: HMDB0036011)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036011)

Emulsifier (HMDB: HMDB0036011)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	265 - 267 °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	13.6 g/L	ALOGPS
logP	0.21	ALOGPS
logP	-0.26	ChemAxon
logS	-1.5	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	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.66 m³·mol⁻¹	ChemAxon
Polarizability	43.73 Å³	ChemAxon
Number of Rings	5	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]+	197.483	31661259
DarkChem	[M-H]-	189.289	31661259
DeepCCS	[M-2H]-	235.873	30932474
DeepCCS	[M+Na]+	211.031	30932474
AllCCS	[M+H]+	195.9	32859911
AllCCS	[M+H-H2O]+	193.9	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	206.0	32859911
AllCCS	[M+HCOO]-	206.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinnzeylanine	CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C	4391.5	Standard polar	33892256
Cinnzeylanine	CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C	2737.3	Standard non polar	33892256
Cinnzeylanine	CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C	3007.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinnzeylanine,1TMS,isomer #1	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2921.7	Semi standard non polar	33892256
Cinnzeylanine,1TMS,isomer #2	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2945.2	Semi standard non polar	33892256
Cinnzeylanine,1TMS,isomer #3	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O)CC(O)(C(C)C)C41C	2953.8	Semi standard non polar	33892256
Cinnzeylanine,1TMS,isomer #4	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O)CC(O)(C(C)C)C41C	2960.6	Semi standard non polar	33892256
Cinnzeylanine,1TMS,isomer #5	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2941.9	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #1	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2900.5	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #10	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2940.0	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #2	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2915.7	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #3	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2905.4	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #4	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2892.7	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #5	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2929.9	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #6	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2932.3	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #7	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2938.8	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #8	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O)CC(O)(C(C)C)C41C	2950.7	Semi standard non polar	33892256
Cinnzeylanine,2TMS,isomer #9	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2941.1	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #1	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2920.3	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #10	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)C)C41C	2951.2	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #2	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2926.2	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #3	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2909.1	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #4	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2921.0	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #5	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2908.4	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #6	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2919.0	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #7	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2942.7	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #8	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2952.5	Semi standard non polar	33892256
Cinnzeylanine,3TMS,isomer #9	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2946.2	Semi standard non polar	33892256
Cinnzeylanine,4TMS,isomer #1	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)C)C41C	2934.5	Semi standard non polar	33892256
Cinnzeylanine,4TMS,isomer #2	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2916.3	Semi standard non polar	33892256
Cinnzeylanine,4TMS,isomer #3	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2933.1	Semi standard non polar	33892256
Cinnzeylanine,4TMS,isomer #4	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2921.7	Semi standard non polar	33892256
Cinnzeylanine,4TMS,isomer #5	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)C)C41C	2957.3	Semi standard non polar	33892256
Cinnzeylanine,5TMS,isomer #1	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC12C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)C)C41C	2921.7	Semi standard non polar	33892256
Cinnzeylanine,1TBDMS,isomer #1	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3169.1	Semi standard non polar	33892256
Cinnzeylanine,1TBDMS,isomer #2	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3192.0	Semi standard non polar	33892256
Cinnzeylanine,1TBDMS,isomer #3	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O)CC(O)(C(C)C)C41C	3213.5	Semi standard non polar	33892256
Cinnzeylanine,1TBDMS,isomer #4	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O)CC(O)(C(C)C)C41C	3209.1	Semi standard non polar	33892256
Cinnzeylanine,1TBDMS,isomer #5	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3201.1	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #1	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3406.5	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #10	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3449.0	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #2	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3426.9	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #3	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3417.5	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #4	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3394.6	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #5	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3437.7	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #6	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3447.2	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #7	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3454.2	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #8	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O)CC(O)(C(C)C)C41C	3464.6	Semi standard non polar	33892256
Cinnzeylanine,2TBDMS,isomer #9	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3457.8	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #1	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3649.8	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #10	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)C)C41C	3684.5	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #2	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3661.2	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #3	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3633.5	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #4	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3645.3	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #5	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3643.0	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #6	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(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	3653.8	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #7	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3679.1	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #8	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3692.1	Semi standard non polar	33892256
Cinnzeylanine,3TBDMS,isomer #9	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3689.8	Semi standard non polar	33892256
Cinnzeylanine,4TBDMS,isomer #1	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3834.4	Semi standard non polar	33892256
Cinnzeylanine,4TBDMS,isomer #2	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)C)C41C	3823.7	Semi standard non polar	33892256
Cinnzeylanine,4TBDMS,isomer #3	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC12C1(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	3844.3	Semi standard non polar	33892256
Cinnzeylanine,4TBDMS,isomer #4	CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(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	3838.2	Semi standard non polar	33892256
Cinnzeylanine,4TBDMS,isomer #5	CC(=O)OC1C(C)CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC12C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)C)C41C	3879.7	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 - Cinnzeylanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9104300000-ee73239e61cd661eabec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnzeylanine GC-MS (3 TMS) - 70eV, Positive	splash10-004l-9200062000-9025a5e928804e330918	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnzeylanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnzeylanine 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 - Cinnzeylanine 10V, Positive-QTOF	splash10-0a6r-0007900000-da0a31f3d7be4bc3d241	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 20V, Positive-QTOF	splash10-066r-1009300000-5fb586219cb39ba7cc07	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 40V, Positive-QTOF	splash10-066s-6009000000-810884a4d1c6d4d10cfa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 10V, Negative-QTOF	splash10-056r-3005900000-1f17d960eb1a1f4a3e32	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 20V, Negative-QTOF	splash10-0arr-3009400000-e753fedd6b8bc9b9cb98	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 40V, Negative-QTOF	splash10-0aor-9006000000-0b8f43c12a07f558cc1d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 10V, Positive-QTOF	splash10-004i-0001900000-bf78d9fff11361a8bbe7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 20V, Positive-QTOF	splash10-0kbf-0009400000-eea802239b9024973676	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 40V, Positive-QTOF	splash10-0aou-9005200000-971044cd6595e9bcdf7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 10V, Negative-QTOF	splash10-004i-0000900000-3514e826918275efba66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 20V, Negative-QTOF	splash10-056r-4000900000-d83636e4576cc1833941	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnzeylanine 40V, Negative-QTOF	splash10-0zi3-9004300000-24169df6346e3b219ef6	2021-09-22	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

FDB014827

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85379763

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cinnzeylanine (HMDB0036011)

MOL for HMDB0036011 (Cinnzeylanine)

3D MOL for HMDB0036011 (Cinnzeylanine)

3D SDF for HMDB0036011 (Cinnzeylanine)

3D-SDF for HMDB0036011 (Cinnzeylanine)

PDB for HMDB0036011 (Cinnzeylanine)

3D PDB for HMDB0036011 (Cinnzeylanine)

SMILES for HMDB0036011 (Cinnzeylanine)

INCHI for HMDB0036011 (Cinnzeylanine)

Structure for HMDB0036011 (Cinnzeylanine)

3D Structure for HMDB0036011 (Cinnzeylanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra