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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:01:51 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036851

Secondary Accession Numbers

HMDB36851

Metabolite Identification

Common Name

Ceanothic acid

Description

Ceanothic acid, also known as ceanothate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ceanothic acid.

Structure

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


  Mrv0541 02241217412D          

 35 39  0  0  0  0            999 V2000
   -0.7329   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7329   -2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
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  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
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  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
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 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
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 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0036851
     RDKit          3D
Ceanothic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.2749    1.5814   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.6714   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    2.9509    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.5747   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8124   -0.5775    1.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -2.7466    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -2.4032    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -2.2382   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1702   -0.8305   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.2584   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    1.5443   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.7570   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    0.5700   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.7454    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    1.2020    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    1.5305   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1101    0.3842    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6161   -1.4777   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8613   -0.8507   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3639   -2.4499   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  4  5  1  0
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  6  7  1  0
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 15 35  1  0
 35  4  1  0
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 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
M  END


  Mrv0541 02241217412D          

 35 39  0  0  0  0            999 V2000
   -0.7329   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036851

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C(O)C(C)(C)C5CCC34C)C(O)=O)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)

> <INCHI_KEY>
WLCHQSHZHFLMJH-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.400700660794044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.573822388333333

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9159341781940435

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.301392399632219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.141935111641626

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
134.1104

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036851
     RDKit          3D
Ceanothic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.2749    1.5814   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.6714   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    2.9509    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.5747   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -0.5660   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.7414   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -1.3938    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -1.5438    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -0.5775    1.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -2.7466    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -2.4032    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -2.2382   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -0.8540   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.8305   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.2584   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    1.5443   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.7570   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    0.5700   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.7454    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    1.2020    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    1.5305   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    2.9817   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    3.5226    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    3.8619   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    0.9285   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    1.7394   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.4381   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -1.5058   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -0.5959    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -0.6305   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -1.6794    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.9182    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -0.6600    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.4136    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.0219   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    0.7506   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800    2.4551    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    3.3384   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    2.8768    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163    3.7235    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226    0.8439   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -0.7928   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.4665   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.6595   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -2.6726   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -3.5437    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -3.4066    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -2.5630    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -2.9822   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -2.5512   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.3090   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.1831   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.4407   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.5013   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    2.4174   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.7146    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.5192   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    2.2440    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.4435   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.9481    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.7324    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.3842    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.3707   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    4.4402   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    0.7951   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368    1.8580   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -2.4795   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -1.3598   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.4777   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -1.1366    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674    0.3899    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -1.2096    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.8507   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.5547    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -2.6305    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.4499   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.5898    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.4357    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    0.5617    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.1756    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.5405    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 35  1  0
 35  4  1  0
 35  7  1  0
 33 13  1  0
 33 18  1  0
 30 19  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.368  -1.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.368   0.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.036   1.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.294   0.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.631   1.192   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.951   2.701   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.481   2.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.110   1.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.963   0.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.963  -1.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.631  -1.888   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.294  -1.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.395   5.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.920   3.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.410   3.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.864  -0.355   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.705  -1.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.705  -3.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.368  -4.198   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.036  -3.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.036  -1.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.294  -2.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.542  -5.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.171  -3.905   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.503  -4.670   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.167   0.294   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.646   0.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.171  -1.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.074  -2.655   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.617  -2.655   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.675   1.249   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.617   0.702   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.369  -0.204   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.534  -1.739   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.064  -2.450   0.000  0.00  0.00           C+0
CONECT    1    2   17   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8   10   33                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   21   35                                             
CONECT   13   14                                                            
CONECT   14    6   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    1   16   18   28                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    1   12   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   18   23   25   29                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   31                                                  
CONECT   28   17   27   29                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   33                                                            
CONECT   33    9   32   34                                                  
CONECT   34   33                                                            
CONECT   35   12                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0036851
HETATM    1  C1  UNL     1      -6.275   1.581  -0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.985   1.671  -0.309  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.311   2.951   0.040  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.229   0.575  -0.897  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.186  -0.566  -1.176  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.191  -1.741  -1.240  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.472  -1.394   0.093  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.510  -1.544   1.127  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.812  -0.577   1.857  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.156  -2.747   1.300  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.422  -2.403   0.317  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.310  -2.238  -0.675  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.764  -0.854  -0.791  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.170  -0.831  -2.223  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.739   0.258  -0.730  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.185   1.544  -0.201  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.263   1.757  -0.161  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.147   0.570  -0.306  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.568   0.745   0.111  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.890   1.202   1.459  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.377   1.530  -0.905  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.422   2.982  -0.654  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.866   3.523   0.327  1.00  0.00           O  
HETATM   24  O4  UNL     1       4.096   3.862  -1.503  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.765   0.928  -0.895  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.708   1.739  -0.310  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.665  -0.438  -0.274  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.193  -1.506  -1.249  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.456  -0.596   0.977  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.211  -0.630  -0.187  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.678  -1.679   0.683  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.242  -1.918   0.185  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.447  -0.660   0.154  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.026  -0.414   1.570  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.077   0.022  -0.080  1.00  0.00           C  
HETATM   36  H1  UNL     1      -6.926   0.751  -0.257  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.780   2.455   0.368  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.776   3.338  -0.866  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.672   2.877   0.937  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.116   3.723   0.206  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.823   0.844  -1.922  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.798  -0.793  -0.278  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.715  -0.466  -2.112  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.527  -1.659  -2.095  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.736  -2.673  -1.106  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.755  -3.544   1.769  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.896  -3.407   0.062  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.094  -2.563   1.362  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.553  -2.982  -0.463  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.752  -2.551  -1.670  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.782  -1.309  -2.319  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.283   0.183  -2.681  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.867  -1.441  -2.883  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.037   0.501  -1.806  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.626   2.417  -0.777  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.635   1.715   0.824  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.584   2.519  -0.911  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.513   2.244   0.827  1.00  0.00           H  
HETATM   59  H24 UNL     1       1.268   0.443  -1.433  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.208   1.948   1.854  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.891   1.732   1.416  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.110   0.384   2.201  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.866   1.371  -1.899  1.00  0.00           H  
HETATM   64  H29 UNL     1       4.860   4.440  -1.215  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.059   0.795  -1.958  1.00  0.00           H  
HETATM   66  H31 UNL     1       6.537   1.858  -0.872  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.011  -2.480  -0.736  1.00  0.00           H  
HETATM   68  H33 UNL     1       6.277  -1.360  -1.373  1.00  0.00           H  
HETATM   69  H34 UNL     1       4.616  -1.478  -2.197  1.00  0.00           H  
HETATM   70  H35 UNL     1       4.915  -1.137   1.786  1.00  0.00           H  
HETATM   71  H36 UNL     1       5.867   0.390   1.349  1.00  0.00           H  
HETATM   72  H37 UNL     1       6.395  -1.210   0.826  1.00  0.00           H  
HETATM   73  H38 UNL     1       2.861  -0.851  -1.243  1.00  0.00           H  
HETATM   74  H39 UNL     1       2.720  -1.555   1.758  1.00  0.00           H  
HETATM   75  H40 UNL     1       3.240  -2.630   0.451  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.364  -2.450  -0.756  1.00  0.00           H  
HETATM   77  H42 UNL     1       0.812  -2.590   0.969  1.00  0.00           H  
HETATM   78  H43 UNL     1      -1.109  -0.436   1.707  1.00  0.00           H  
HETATM   79  H44 UNL     1       0.294   0.562   1.985  1.00  0.00           H  
HETATM   80  H45 UNL     1       0.385  -1.176   2.299  1.00  0.00           H  
HETATM   81  H46 UNL     1      -3.134   0.540   0.894  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5   35   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   11   35
CONECT    8    9    9   10
CONECT   10   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   15   33
CONECT   14   51   52   53
CONECT   15   16   35   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   33   59
CONECT   19   20   21   30
CONECT   20   60   61   62
CONECT   21   22   25   63
CONECT   22   23   23   24
CONECT   24   64
CONECT   25   26   27   65
CONECT   26   66
CONECT   27   28   29   30
CONECT   28   67   68   69
CONECT   29   70   71   72
CONECT   30   31   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34
CONECT   34   78   79   80
CONECT   35   81
END

HMDB0036851
     RDKit          3D
Ceanothic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.2749    1.5814   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.6714   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    2.9509    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.5747   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -0.5660   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.7414   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -1.3938    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -1.5438    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -0.5775    1.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -2.7466    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -2.4032    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -2.2382   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -0.8540   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.8305   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.2584   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    1.5443   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.7570   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    0.5700   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.7454    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    1.2020    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    1.5305   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    2.9817   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    3.5226    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    3.8619   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    0.9285   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    1.7394   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.4381   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -1.5058   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -0.5959    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -0.6305   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -1.6794    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.9182    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -0.6600    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.4136    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.0219   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    0.7506   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800    2.4551    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    3.3384   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    2.8768    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163    3.7235    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226    0.8439   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -0.7928   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.4665   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.6595   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -2.6726   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -3.5437    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -3.4066    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -2.5630    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -2.9822   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -2.5512   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.3090   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.1831   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.4407   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.5013   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    2.4174   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.7146    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.5192   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    2.2440    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.4435   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.9481    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.7324    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.3842    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.3707   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    4.4402   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    0.7951   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368    1.8580   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -2.4795   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -1.3598   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.4777   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -1.1366    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674    0.3899    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -1.2096    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.8507   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.5547    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -2.6305    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.4499   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.5898    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.4357    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    0.5617    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.1756    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.5405    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 35  1  0
 35  4  1  0
 35  7  1  0
 33 13  1  0
 33 18  1  0
 30 19  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ceanothate	Generator
1(2->3)-abeo-3-hydroxy-20(29)-lupene-2,28-dioic acid	HMDB
Emmolic acid	HMDB
16-Hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylate	Generator
Ceanothic acid	MeSH

Chemical Formula

C₃₀H₄₆O₅

Average Molecular Weight

486.6832

Monoisotopic Molecular Weight

486.334524582

IUPAC Name

16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

Traditional Name

16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

CAS Registry Number

21302-79-4

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C(O)C(C)(C)C5CCC34C)C(O)=O)C12)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)

InChI Key

WLCHQSHZHFLMJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid acid
3-carboxy steroid
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
16-beta-hydroxysteroid
16-hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:83894 )
dicarboxylic acid (CHEBI:83894 )
pentacyclic triterpenoid (CHEBI:83894 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036851)
Cell membrane (HMDB: HMDB0036851)

Cellular substructure

Extracellular (HMDB: HMDB0036851)
Membrane (HMDB: HMDB0036851)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036851)

Source

Endogenous

Endogenous (HMDB: HMDB0036851)

Plant

Plant (HMDB: HMDB0036851)

Animal

Animal (HMDB: HMDB0036851)

Exogenous

Food

Food (HMDB: HMDB0036851)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036851)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036851)

Cellular process

Cell signaling (HMDB: HMDB0036851)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036851)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036851)

Nutrient

Nutrient (HMDB: HMDB0036851)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036851)

Emulsifier (HMDB: HMDB0036851)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	356 - 357 °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	0.0017 g/L	ALOGPS
logP	4.53	ALOGPS
logP	5.57	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.11 m³·mol⁻¹	ChemAxon
Polarizability	55.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.027	31661259
DarkChem	[M-H]-	206.45	31661259
DeepCCS	[M-2H]-	247.694	30932474
DeepCCS	[M+Na]+	223.124	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	213.0	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	217.5	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	221.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceanothic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C(O)C(C)(C)C5CCC34C)C(O)=O)C12)C(O)=O	3578.4	Standard polar	33892256
Ceanothic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C(O)C(C)(C)C5CCC34C)C(O)=O)C12)C(O)=O	3414.9	Standard non polar	33892256
Ceanothic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C(O)C(C)(C)C5CCC34C)C(O)=O)C12)C(O)=O	3833.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceanothic acid,1TMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3880.1	Semi standard non polar	33892256
Ceanothic acid,1TMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(O)C(C)(C)C5CCC43C)C12	3841.3	Semi standard non polar	33892256
Ceanothic acid,1TMS,isomer #3	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O)C(C)(C)C5CCC43C)C12	3823.3	Semi standard non polar	33892256
Ceanothic acid,2TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3708.8	Semi standard non polar	33892256
Ceanothic acid,2TMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3751.1	Semi standard non polar	33892256
Ceanothic acid,2TMS,isomer #3	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(O)C(C)(C)C5CCC43C)C12	3669.2	Semi standard non polar	33892256
Ceanothic acid,3TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3559.2	Semi standard non polar	33892256
Ceanothic acid,1TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4112.2	Semi standard non polar	33892256
Ceanothic acid,1TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C5CCC43C)C12	4095.9	Semi standard non polar	33892256
Ceanothic acid,1TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O)C(C)(C)C5CCC43C)C12	4081.8	Semi standard non polar	33892256
Ceanothic acid,2TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4195.0	Semi standard non polar	33892256
Ceanothic acid,2TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4235.4	Semi standard non polar	33892256
Ceanothic acid,2TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C5CCC43C)C12	4169.2	Semi standard non polar	33892256
Ceanothic acid,3TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4278.5	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 - Ceanothic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-1019800000-c12c0dea68a1d7035c11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3003339000-0e4e4bfd18d972cdf1c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothic acid 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 - Ceanothic acid 10V, Positive-QTOF	splash10-014i-0000900000-5c04991c4127e9876050	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 20V, Positive-QTOF	splash10-0g4i-0001900000-c0d381ac307d0ac8e00b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 40V, Positive-QTOF	splash10-00dj-1249800000-072983c020c5477869e2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 10V, Positive-QTOF	splash10-014i-0000900000-5c04991c4127e9876050	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 20V, Positive-QTOF	splash10-0g4i-0001900000-c0d381ac307d0ac8e00b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 40V, Positive-QTOF	splash10-00dj-1249800000-072983c020c5477869e2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 10V, Negative-QTOF	splash10-000l-0000900000-9b58069eae3d73168a6c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 20V, Negative-QTOF	splash10-006y-0002900000-f572051192e4d77ac660	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 40V, Negative-QTOF	splash10-002e-1004900000-ba5e96d6e8d809afec58	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 10V, Negative-QTOF	splash10-000l-0000900000-9b58069eae3d73168a6c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 20V, Negative-QTOF	splash10-006y-0002900000-f572051192e4d77ac660	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 40V, Negative-QTOF	splash10-002e-1004900000-ba5e96d6e8d809afec58	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 10V, Positive-QTOF	splash10-000i-0000900000-969948ace46e404ab274	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 20V, Positive-QTOF	splash10-0fyc-0014900000-f9943dfa3f1d0e20e0a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 40V, Positive-QTOF	splash10-0fzl-4953000000-16d6f3a4202ac2b76054	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 10V, Negative-QTOF	splash10-000l-0000900000-ce71c9ad1039efecd901	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 20V, Negative-QTOF	splash10-000f-0001900000-a37233c710d11f12b9a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothic acid 40V, Negative-QTOF	splash10-000m-0002900000-441719e907bc448617ea	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00029915

Chemspider ID

141734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161352

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 Ceanothic acid (HMDB0036851)

MOL for HMDB0036851 (Ceanothic acid)

3D MOL for HMDB0036851 (Ceanothic acid)

3D SDF for HMDB0036851 (Ceanothic acid)

3D-SDF for HMDB0036851 (Ceanothic acid)

PDB for HMDB0036851 (Ceanothic acid)

3D PDB for HMDB0036851 (Ceanothic acid)

SMILES for HMDB0036851 (Ceanothic acid)

INCHI for HMDB0036851 (Ceanothic acid)

Structure for HMDB0036851 (Ceanothic acid)

3D Structure for HMDB0036851 (Ceanothic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra