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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:00:26 UTC

Update Date

2022-03-07 02:54:20 UTC

HMDB ID

HMDB0035064

Secondary Accession Numbers

HMDB35064

Metabolite Identification

Common Name

Cinncassiol D4

Description

Cinncassiol D4 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Cinncassiol D4.

Structure

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

  Mrv0541 05061308132D          

 25 29  0  0  0  0            999 V2000
   -1.1195   -0.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0035064
     RDKit          3D
Cinncassiol D4
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.9758   -0.3539   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.3134    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -0.2651    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.3416    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.9846    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6378    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -1.3184   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -2.8373   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -0.8135   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.5433   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.7528   -2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.4229   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.2789   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4939   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.8701   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.7940    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -0.4527    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -0.2507    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.1723    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -0.9886   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -1.7916   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    0.8388    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.5852    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.0672   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    2.5467   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.9131   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.1281   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    0.3935   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.3841   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.1972    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.0045    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.3433    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.8208    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.4296    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -1.6331   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.9982    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.1399    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -3.2415   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -3.2086   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.5326   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.7998   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.7030   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    2.3431   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.5285   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    1.2698   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.7996    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.9550    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.3737    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -1.0058   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245   -0.9263    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.2310    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -0.5847    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -1.3955   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.9829    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.8877   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.7702    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.1246    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 22  6  1  0
 20  7  1  0
 24 10  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 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
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

  Mrv0541 05061308132D          

 25 29  0  0  0  0            999 V2000
   -1.1195   -0.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035064

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3

> <INCHI_KEY>
HYKMWLWHCAPOKZ-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.409945602227026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.7281156286666659

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.153472497928927

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.53795472464645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86602379579738

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
91.18689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035064
     RDKit          3D
Cinncassiol D4
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.9758   -0.3539   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.3134    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -0.2651    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.3416    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.9846    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6378    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -1.3184   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -2.8373   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -0.8135   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.5433   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.7528   -2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.4229   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.2789   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4939   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.8701   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.7940    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -0.4527    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -0.2507    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.1723    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -0.9886   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -1.7916   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    0.8388    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.5852    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.0672   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    2.5467   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.9131   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.1281   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    0.3935   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.3841   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.1972    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.0045    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.3433    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.8208    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.4296    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -1.6331   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.9982    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.1399    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -3.2415   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -3.2086   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.5326   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.7998   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.7030   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    2.3431   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.5285   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    1.2698   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.7996    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.9550    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.3737    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -1.0058   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245   -0.9263    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.2310    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -0.5847    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -1.3955   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.9829    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.8877   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.7702    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.1246    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 22  6  1  0
 20  7  1  0
 24 10  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 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
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  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  O   UNK     0      -2.090  -1.484   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.429  -0.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.980   1.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.004   2.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.836   3.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.698  -2.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.194  -2.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.726  -4.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.711   1.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.415   1.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.325   3.471   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.517   4.447   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.003  -3.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.549  -1.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.157  -1.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.459  -0.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.099   0.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.111  -0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.374  -0.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.209   3.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.659   2.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.659   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.880  -2.474   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.209  -3.904   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.550   4.014   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   21   25                                             
CONECT    5    4   11                                                       
CONECT    6    7                                                            
CONECT    7    6    8   15                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    3    9   11                                                  
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15   18   23                                             
CONECT   15    7   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18    2   14   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    4   17   20   22                                             
CONECT   22   21   23                                                       
CONECT   23    1   14   22   24                                             
CONECT   24   23                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0035064
HETATM    1  C1  UNL     1       3.976  -0.354  -1.234  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.659   0.313   0.051  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.543  -0.265   1.174  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.264   0.342   0.498  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.585  -0.985   0.710  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.088  -0.638   0.741  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.514  -1.318  -0.462  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.445  -2.837  -0.345  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.224  -0.814  -1.658  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.794   0.543  -1.575  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.622   0.753  -2.672  1.00  0.00           O  
HETATM   12  O2  UNL     1      -0.323   1.423  -1.737  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.012   1.279  -0.504  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.217   0.494  -0.747  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.453   0.870  -0.019  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.297   1.794   1.127  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.011  -0.453   0.525  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.721  -0.251   1.688  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.679  -1.172   0.814  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.980  -0.989  -0.487  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.624  -1.792  -1.431  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.043   0.839   0.514  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.001   1.585   1.671  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.271   1.067  -0.289  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.514   2.547  -0.398  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.955  -0.913  -1.093  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.274  -1.128  -1.564  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.239   0.394  -2.025  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.012   1.384  -0.038  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.542   0.197   1.164  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.090  -0.005   2.165  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.661  -1.343   1.053  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.244   0.821   1.540  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.934  -1.430   1.640  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.855  -1.633  -0.119  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.274  -0.998   1.700  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.077  -3.140   0.513  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.922  -3.241  -1.259  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.559  -3.209  -0.164  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.982  -1.533  -2.025  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.540  -0.800  -2.496  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.023   0.703  -3.479  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.304   2.343  -0.254  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.494   0.528  -1.848  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.270   1.270  -0.674  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.939   2.800   0.872  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.334   1.955   1.552  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.722   1.374   1.983  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.550  -1.006  -0.249  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.425  -0.926   1.738  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.865  -2.231   1.084  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.261  -0.585   1.656  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.604  -1.395  -2.334  1.00  0.00           H  
HETATM   54  H29 UNL     1       0.205   0.983   2.428  1.00  0.00           H  
HETATM   55  H30 UNL     1       1.613   2.888  -1.448  1.00  0.00           H  
HETATM   56  H31 UNL     1       2.459   2.770   0.142  1.00  0.00           H  
HETATM   57  H32 UNL     1       0.713   3.125   0.113  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   24   33
CONECT    5    6   34   35
CONECT    6    7   22   36
CONECT    7    8    9   20
CONECT    8   37   38   39
CONECT    9   10   40   41
CONECT   10   11   12   24
CONECT   11   42
CONECT   12   13
CONECT   13   14   22   43
CONECT   14   15   20   44
CONECT   15   16   17   45
CONECT   16   46   47   48
CONECT   17   18   19   49
CONECT   18   50
CONECT   19   20   51   52
CONECT   20   21
CONECT   21   53
CONECT   22   23   24
CONECT   23   54
CONECT   24   25
CONECT   25   55   56   57
END

HMDB0035064
     RDKit          3D
Cinncassiol D4
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.9758   -0.3539   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.3134    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -0.2651    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.3416    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.9846    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6378    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -1.3184   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -2.8373   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -0.8135   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.5433   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.7528   -2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.4229   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.2789   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4939   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.8701   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.7940    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -0.4527    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -0.2507    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.1723    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -0.9886   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -1.7916   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    0.8388    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.5852    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.0672   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    2.5467   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.9131   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.1281   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    0.3935   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.3841   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.1972    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.0045    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.3433    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.8208    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.4296    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -1.6331   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.9982    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.1399    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -3.2415   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -3.2086   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.5326   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.7998   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.7030   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    2.3431   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.5285   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    1.2698   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.7996    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.9550    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.3737    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -1.0058   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245   -0.9263    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.2310    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -0.5847    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -1.3955   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.9829    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.8877   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.7702    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.1246    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 22  6  1  0
 20  7  1  0
 24 10  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 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
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

IUPAC Name

3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

Traditional Name

11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

CAS Registry Number

84807-46-5

SMILES

CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C

InChI Identifier

InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3

InChI Key

HYKMWLWHCAPOKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Oxepane
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
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: HMDB0035064)

Source

Endogenous

Endogenous (HMDB: HMDB0035064)

Plant

Plant (HMDB: HMDB0035064)

Animal

Animal (HMDB: HMDB0035064)

Exogenous

Food

Food (HMDB: HMDB0035064)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035064)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035064)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035064)

Lipid metabolism pathway (HMDB: HMDB0035064)

Cellular process

Cell signaling (HMDB: HMDB0035064)

Biochemical process

Lipid transport (HMDB: HMDB0035064)

Role

Biological role

Energy source (HMDB: HMDB0035064)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035064)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.24 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.73	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.19 m³·mol⁻¹	ChemAxon
Polarizability	38.41 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]+	180.031	31661259
DarkChem	[M-H]-	176.41	31661259
DeepCCS	[M-2H]-	217.109	30932474
DeepCCS	[M+Na]+	192.337	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.1	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	191.5	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol D4	CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C	3844.9	Standard polar	33892256
Cinncassiol D4	CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C	1743.6	Standard non polar	33892256
Cinncassiol D4	CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C	2680.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol D4,1TMS,isomer #1	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C)C14C	2740.5	Semi standard non polar	33892256
Cinncassiol D4,1TMS,isomer #2	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O)C2(O)C14C	2730.4	Semi standard non polar	33892256
Cinncassiol D4,1TMS,isomer #3	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O)C14C	2645.3	Semi standard non polar	33892256
Cinncassiol D4,1TMS,isomer #4	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O)C14C	2670.2	Semi standard non polar	33892256
Cinncassiol D4,2TMS,isomer #1	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C)C14C	2714.2	Semi standard non polar	33892256
Cinncassiol D4,2TMS,isomer #2	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C	2650.4	Semi standard non polar	33892256
Cinncassiol D4,2TMS,isomer #3	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2637.2	Semi standard non polar	33892256
Cinncassiol D4,2TMS,isomer #4	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O)C14C	2625.1	Semi standard non polar	33892256
Cinncassiol D4,2TMS,isomer #5	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O)C14C	2610.2	Semi standard non polar	33892256
Cinncassiol D4,2TMS,isomer #6	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C	2582.8	Semi standard non polar	33892256
Cinncassiol D4,3TMS,isomer #1	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C	2627.2	Semi standard non polar	33892256
Cinncassiol D4,3TMS,isomer #2	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2626.2	Semi standard non polar	33892256
Cinncassiol D4,3TMS,isomer #3	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2596.3	Semi standard non polar	33892256
Cinncassiol D4,3TMS,isomer #4	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C	2565.7	Semi standard non polar	33892256
Cinncassiol D4,4TMS,isomer #1	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2603.9	Semi standard non polar	33892256
Cinncassiol D4,1TBDMS,isomer #1	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3001.3	Semi standard non polar	33892256
Cinncassiol D4,1TBDMS,isomer #2	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O)C2(O)C14C	3004.2	Semi standard non polar	33892256
Cinncassiol D4,1TBDMS,isomer #3	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	2887.7	Semi standard non polar	33892256
Cinncassiol D4,1TBDMS,isomer #4	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C	2906.6	Semi standard non polar	33892256
Cinncassiol D4,2TBDMS,isomer #1	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3246.5	Semi standard non polar	33892256
Cinncassiol D4,2TBDMS,isomer #2	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3159.2	Semi standard non polar	33892256
Cinncassiol D4,2TBDMS,isomer #3	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3133.2	Semi standard non polar	33892256
Cinncassiol D4,2TBDMS,isomer #4	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C	3145.2	Semi standard non polar	33892256
Cinncassiol D4,2TBDMS,isomer #5	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3117.9	Semi standard non polar	33892256
Cinncassiol D4,2TBDMS,isomer #6	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3062.5	Semi standard non polar	33892256
Cinncassiol D4,3TBDMS,isomer #1	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3379.1	Semi standard non polar	33892256
Cinncassiol D4,3TBDMS,isomer #2	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3358.8	Semi standard non polar	33892256
Cinncassiol D4,3TBDMS,isomer #3	CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3313.1	Semi standard non polar	33892256
Cinncassiol D4,3TBDMS,isomer #4	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3291.2	Semi standard non polar	33892256
Cinncassiol D4,4TBDMS,isomer #1	CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3533.7	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 - Cinncassiol D4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xr-9632000000-035d7ea7400368ac8d4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D4 GC-MS (4 TMS) - 70eV, Positive	splash10-004i-9062085000-7e81768d964b26cf9016	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D4 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 - Cinncassiol D4 10V, Positive-QTOF	splash10-0f79-0009000000-9ba118d941117fa66282	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 20V, Positive-QTOF	splash10-0fri-1039000000-f244ea6ab4d8fc5d73ee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 40V, Positive-QTOF	splash10-014i-9066000000-bf324c82822c2f052fda	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 10V, Negative-QTOF	splash10-0udi-0009000000-1aa92959f26de4dd861c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 20V, Negative-QTOF	splash10-0f89-0019000000-d2b8f96997cb571b1143	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 40V, Negative-QTOF	splash10-002u-1091000000-ab82efbc9ff1fd92bdcd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 10V, Negative-QTOF	splash10-0udi-0009000000-380bcdac41775c30cac2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 20V, Negative-QTOF	splash10-0udi-0009000000-380bcdac41775c30cac2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 40V, Negative-QTOF	splash10-0ue9-0098000000-150075e5004bed4d7b71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 10V, Positive-QTOF	splash10-0uy0-0009000000-17d75a07db7f8a77b139	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 20V, Positive-QTOF	splash10-0uxr-0009000000-41bf1c5e93e1ae73c49d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D4 40V, Positive-QTOF	splash10-0zfu-9005000000-baa6c4258a32ec92fad1	2021-09-24	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

FDB013688

KNApSAcK ID

Not Available

Chemspider ID

35013834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75144800

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847451

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 Cinncassiol D4 (HMDB0035064)

MOL for HMDB0035064 (Cinncassiol D4)

3D MOL for HMDB0035064 (Cinncassiol D4)

3D SDF for HMDB0035064 (Cinncassiol D4)

3D-SDF for HMDB0035064 (Cinncassiol D4)

PDB for HMDB0035064 (Cinncassiol D4)

3D PDB for HMDB0035064 (Cinncassiol D4)

SMILES for HMDB0035064 (Cinncassiol D4)

INCHI for HMDB0035064 (Cinncassiol D4)

Structure for HMDB0035064 (Cinncassiol D4)

3D Structure for HMDB0035064 (Cinncassiol D4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra