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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 00:29:58 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242347

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one

Description

(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one, also known as ponicidin, belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Based on a literature review very few articles have been published on (1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,9s,14s,15r,19s)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171521422D          

 26 31  0  0  0  0            999 V2000
    4.8369    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    2.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    1.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  9 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

HMDB0242347
     RDKit          3D
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-di...
 52 57  0  0  0  0  0  0  0  0999 V2000
    5.1628   -0.5669    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.3807    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -0.7291    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.1169    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.5415    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.5725   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.0419   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.3123   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -1.6414   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.6373    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -2.8759    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.3092    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.9273    2.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.1810    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.5384    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.5470    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -1.8581   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.5138   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.8470   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    1.8464   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    2.8041    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.5544   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.8031    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    1.9181   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    1.6415   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.2405   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381   -0.2540    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -1.0273    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.6204   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2426   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -3.5629   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -2.1978    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.5899    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    0.5633    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.6493    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -1.4791    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.3200    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -2.1203   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.7000   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.7525   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.1777   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.6148   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    2.1698    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    2.5884   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    2.1875   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5669    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0563    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    2.2647   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.8335    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    2.0136    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    2.2676   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.0968   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 10  5  1  0
 22 14  1  0
 23  5  1  0
 26  6  1  0
 22  8  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END


  Mrv1533004171521422D          

 26 31  0  0  0  0            999 V2000
    4.8369    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    2.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    1.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  9 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC(O)C23C4OC5C6CCC2C5(C(=O)C6=C)C(O)(O4)C(O)C13

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3

> <INCHI_KEY>
WHRDRHNMTIXZNY-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.422

> <EXACT_MASS>
362.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.147614540045566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.0¹,¹⁵.0²,⁸.0⁵,⁹.0⁸,¹³]nonadecan-7-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.3380878246666672

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.708396441222288

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.459323855962985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0073787438229784

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
89.39710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.0¹,¹⁵.0²,⁸.0⁵,⁹.0⁸,¹³]nonadecan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242347
     RDKit          3D
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-di...
 52 57  0  0  0  0  0  0  0  0999 V2000
    5.1628   -0.5669    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.3807    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -0.7291    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.1169    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.5415    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.5725   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.0419   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.3123   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -1.6414   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.6373    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -2.8759    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.3092    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.9273    2.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.1810    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.5384    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.5470    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -1.8581   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.5138   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.8470   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    1.8464   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    2.8041    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.5544   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.8031    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    1.9181   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    1.6415   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.2405   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381   -0.2540    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -1.0273    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.6204   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2426   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -3.5629   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -2.1978    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.5899    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    0.5633    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.6493    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -1.4791    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.3200    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -2.1203   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.7000   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.7525   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.1777   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.6148   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    2.1698    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    2.5884   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    2.1875   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5669    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0563    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    2.2647   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.8335    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    2.0136    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    2.2676   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.0968   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 10  5  1  0
 22 14  1  0
 23  5  1  0
 26  6  1  0
 22  8  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.029   2.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.503   1.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.987   0.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.585   3.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.288   4.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.994   3.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.734   4.329   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.558   1.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.071   0.073   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.645   0.102   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.353   1.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.368   2.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.703   4.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.448   4.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.603   2.942   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.882   2.019   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.820   3.523   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.593   4.855   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.417   3.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.943   5.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.825   0.148   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.857  -1.050   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.033  -1.075   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.664  -0.330   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.444  -1.657   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.052   1.171   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   26                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15   26                                             
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15   11   17   21                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19                                                            
CONECT   21   16   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21    9                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    2    8                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

COMPND    HMDB0256700
HETATM    1  C1  UNL     1       4.780  -1.221  -1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.681  -0.711  -0.738  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.354  -1.280  -0.879  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.956  -2.157  -1.699  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.507  -0.648   0.126  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.507   0.050   1.068  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.777   0.974   1.744  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.474   0.516   1.961  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.596  -0.868   2.227  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.760  -1.588   1.015  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.452  -2.754   1.184  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.617  -1.783   0.400  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.575  -2.037  -0.941  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.356  -0.496   0.759  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.668  -0.353   0.116  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.760  -0.381  -1.349  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.553  -1.506   0.629  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.315   0.891   0.742  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.518   2.034   0.234  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.093   1.993   0.679  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.023   2.600   1.958  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.418   0.677   0.704  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.642   0.499  -0.403  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.403   1.733  -0.668  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.891   1.520  -0.938  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.497   0.534   0.052  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.782  -2.137  -1.783  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.761  -0.757  -1.091  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.996  -0.704   1.688  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.009   0.987   2.829  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.838  -3.431   1.572  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.068  -2.654   0.931  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.757  -2.970  -1.167  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.606  -0.656   1.858  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.699  -1.445  -1.706  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.817  -0.080  -1.622  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.116   0.284  -1.915  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.067  -2.478   0.500  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.673  -1.314   1.729  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.564  -1.435   0.196  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.383   0.948   0.550  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.109   0.796   1.846  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.525   1.997  -0.888  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.924   3.028   0.504  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.601   2.760   0.008  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.306   3.547   1.906  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.200   0.130  -1.335  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.383   2.535   0.084  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.007   2.214  -1.611  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.442   2.468  -0.810  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.995   1.222  -1.981  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.440   0.908   0.481  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   26
CONECT    3    4    4    5
CONECT    5    6   10   23
CONECT    6    7   26   29
CONECT    7    8
CONECT    8    9   22   30
CONECT    9   10
CONECT   10   11   12
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   22   34
CONECT   15   16   17   18
CONECT   16   35   36   37
CONECT   17   38   39   40
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   22   45
CONECT   21   46
CONECT   22   23
CONECT   23   24   47
CONECT   24   25   48   49
CONECT   25   26   50   51
CONECT   26   52
END

HMDB0242347
     RDKit          3D
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-di...
 52 57  0  0  0  0  0  0  0  0999 V2000
    5.1628   -0.5669    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.3807    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -0.7291    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.1169    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.5415    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.5725   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.0419   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.3123   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -1.6414   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.6373    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -2.8759    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.3092    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.9273    2.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.1810    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.5384    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.5470    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -1.8581   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.5138   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.8470   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    1.8464   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    2.8041    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.5544   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.8031    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    1.9181   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    1.6415   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.2405   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381   -0.2540    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -1.0273    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.6204   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2426   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -3.5629   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -2.1978    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.5899    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    0.5633    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.6493    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -1.4791    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.3200    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -2.1203   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.7000   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.7525   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.1777   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.6148   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    2.1698    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    2.5884   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    2.1875   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5669    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0563    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    2.2647   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.8335    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    2.0136    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    2.2676   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.0968   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 10  5  1  0
 22 14  1  0
 23  5  1  0
 26  6  1  0
 22  8  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ponicidin	HMDB

Chemical Formula

C₂₀H₂₆O₆

Average Molecular Weight

362.422

Monoisotopic Molecular Weight

362.172938557

IUPAC Name

13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.0¹,¹⁵.0²,⁸.0⁵,⁹.0⁸,¹³]nonadecan-7-one

Traditional Name

13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.0¹,¹⁵.0²,⁸.0⁵,⁹.0⁸,¹³]nonadecan-7-one

CAS Registry Number

Not Available

SMILES

CC1(C)CCC(O)C23C4OC5C6CCC2C5(C(=O)C6=C)C(O)(O4)C(O)C13

InChI Identifier

InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3

InChI Key

WHRDRHNMTIXZNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Meta-dioxane
Oxane
Cyclic alcohol
Hemiacetal
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	0.47	ALOGPS
logP	1.34	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.4 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M-2H]-	222.153	30932474
DeepCCS	[M+Na]+	198.093	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.03 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5841 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2974.5	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2757.9	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	3393.6	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O)C2C(C)(C)CCC(O)C52C3CCC14	2959.0	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O)C2C(C)(C)CCC(O)C52C3CCC14	2773.5	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O)C2C(C)(C)CCC(O)C52C3CCC14	3450.3	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	2988.2	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	2759.5	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3485.2	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2909.2	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2809.0	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	3308.2	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2912.7	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2784.2	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	3346.5	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	2915.1	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	2817.8	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3379.2	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,3TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2891.2	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,3TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	2814.7	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,3TMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C)C52C3CCC14	3209.1	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3185.9	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3023.9	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3544.5	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCC(O)C52C3CCC14	3196.8	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCC(O)C52C3CCC14	3045.9	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCC(O)C52C3CCC14	3576.7	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3224.7	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3028.1	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,1TBDMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3631.5	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3319.4	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3280.1	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3525.7	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3356.3	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3253.6	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #2	C=C1C(=O)C23C4OC5OC2(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3573.4	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3344.7	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3294.7	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,2TBDMS,isomer #3	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O)C52C3CCC14	3587.3	Standard polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,3TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3518.3	Semi standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,3TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3452.3	Standard non polar	33892256
(1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one,3TBDMS,isomer #1	C=C1C(=O)C23C4OC5OC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C52C3CCC14	3472.3	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

Chemspider ID

26463640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14564539

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one (HMDB0242347)

MOL for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

3D MOL for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

3D SDF for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

3D-SDF for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

PDB for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

3D PDB for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

SMILES for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

INCHI for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

Structure for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

3D Structure for HMDB0242347 ((1R,9S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized