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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:00:43 UTC

Update Date

2021-09-26 23:01:14 UTC

HMDB ID

HMDB0250038

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10-Chloromethyl-11-demethyl-12-oxo-calanolide A

Description

10-(chloromethyl)-6,6-dimethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylene-2,12-dione belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Based on a literature review very few articles have been published on 10-(chloromethyl)-6,6-dimethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylene-2,12-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10-chloromethyl-11-demethyl-12-oxo-calanolide a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 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


  Mrv1652309112109012D          

 27 30  0  0  0  0            999 V2000
   -0.6039   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.4618    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0250038
     RDKit          3D
10-Chloromethyl-11-demethyl-12-oxo-calanolide A
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.1026   -1.8651   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.4898    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.6280    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -1.4325    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.8208    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -3.5868    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -4.8133    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.0752    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -1.8101    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.3228   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.0127   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.8593   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.3689    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -0.9698    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.2310    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.5859    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    3.3935    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.9722   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    3.0689   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    2.2766   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.4953   -1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -0.1789   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.1376    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -0.6469    0.5567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464   -1.6632   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.2002   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -3.4408   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -2.2749   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -2.5217    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -1.7682   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.0545   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.0526    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.3616    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -1.2227    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -3.2014    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    4.3775    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.8722    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    3.6082    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    4.0737   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.4119   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.8438   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    4.1550   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    2.6333   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.1876   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -0.2475    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.2427    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -2.1044   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.9913   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 14  4  1  0
 14  9  1  0
 26 10  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
M  END


  Mrv1652309112109012D          

 27 30  0  0  0  0            999 V2000
   -0.6039   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.4618    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250038

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2C(=O)CC(CCl)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClO5/c1-4-5-11-8-15(24)26-20-16(11)19-13(6-7-21(2,3)27-19)18-17(20)14(23)9-12(10-22)25-18/h6-8,12H,4-5,9-10H2,1-3H3

> <INCHI_KEY>
GICGMJBYHLLYIK-UHFFFAOYSA-N

> <FORMULA>
C21H21ClO5

> <MOLECULAR_WEIGHT>
388.84

> <EXACT_MASS>
388.1077515

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.5342554459217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(chloromethyl)-6,6-dimethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylene-2,12-dione

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.9350898783333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.941351880494487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.646217685387156

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
103.44579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(chloromethyl)-6,6-dimethyl-4-propyl-10,11-dihydro-1,5,9-trioxatriphenylene-2,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250038
     RDKit          3D
10-Chloromethyl-11-demethyl-12-oxo-calanolide A
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.1026   -1.8651   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.4898    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.6280    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -1.4325    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.8208    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -3.5868    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -4.8133    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.0752    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -1.8101    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.3228   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.0127   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.8593   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.3689    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -0.9698    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.2310    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.5859    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    3.3935    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.9722   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    3.0689   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    2.2766   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.4953   -1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -0.1789   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.1376    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -0.6469    0.5567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464   -1.6632   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.2002   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -3.4408   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -2.2749   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -2.5217    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -1.7682   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.0545   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.0526    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.3616    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -1.2227    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -3.2014    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    4.3775    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.8722    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    3.6082    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    4.0737   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.4119   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.8438   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    4.1550   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    2.6333   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.1876   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -0.2475    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.2427    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -2.1044   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.9913   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 14  4  1  0
 14  9  1  0
 26 10  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.127  -6.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.897  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.747  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.437  -0.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.183  -2.874   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.029  -3.690   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.776  -4.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.413   1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.127   1.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.897   2.461   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.437   2.461   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.127   3.795   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.413   3.795   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.183   2.461   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.183   5.128   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       0.413   6.462   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   12   20   25                                                  
CONECT   20   19    9   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0250038
HETATM    1  C1  UNL     1       4.103  -1.865  -0.207  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.595  -0.490   0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.639  -0.628   1.394  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.449  -1.432   1.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.469  -2.821   1.308  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.399  -3.587   0.925  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.423  -4.813   1.165  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.632  -3.075   0.322  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.723  -1.810   0.043  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.853  -1.323  -0.599  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.972   0.013  -0.899  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.947   0.859  -0.549  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.196   0.369   0.100  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.331  -0.970   0.404  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.197   1.231   0.442  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.180   2.586   0.204  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.253   3.394   1.513  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.433   2.972  -0.583  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.032   3.069  -0.481  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.004   2.277  -0.824  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.111   0.495  -1.545  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.337  -0.179  -1.307  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.749   0.138   0.135  1.00  0.00           C  
HETATM   24 CL1  UNL     1      -6.266  -0.647   0.557  1.00  0.00          CL  
HETATM   25  C20 UNL     1      -4.246  -1.663  -1.464  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.962  -2.200  -0.985  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.786  -3.441  -0.895  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.300  -2.275  -0.860  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.332  -2.522   0.631  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.008  -1.768  -0.834  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.177   0.054  -0.596  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.514   0.053   0.558  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.440   0.362   1.814  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.255  -1.223   2.159  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.331  -3.201   1.803  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.759   4.377   1.378  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.698   2.872   2.320  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.307   3.608   1.778  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.611   4.074  -0.409  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.307   2.412  -0.239  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.281   2.844  -1.664  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.122   4.155  -0.716  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.913   2.633  -1.335  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.127   0.188  -2.000  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.958  -0.247   0.812  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.768   1.243   0.262  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.075  -2.104  -0.850  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.402  -1.991  -2.508  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    5   14
CONECT    5    6   35
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   21
CONECT   12   13   20
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   18   19
CONECT   17   36   37   38
CONECT   18   39   40   41
CONECT   19   20   20   42
CONECT   20   43
CONECT   21   22
CONECT   22   23   25   44
CONECT   23   24   45   46
CONECT   25   26   47   48
CONECT   26   27   27
END

HMDB0250038
     RDKit          3D
10-Chloromethyl-11-demethyl-12-oxo-calanolide A
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.1026   -1.8651   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.4898    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.6280    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -1.4325    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.8208    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -3.5868    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -4.8133    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.0752    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -1.8101    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.3228   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.0127   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.8593   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.3689    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -0.9698    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.2310    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.5859    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    3.3935    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.9722   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    3.0689   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    2.2766   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.4953   -1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -0.1789   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.1376    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -0.6469    0.5567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464   -1.6632   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.2002   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -3.4408   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -2.2749   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -2.5217    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -1.7682   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.0545   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.0526    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.3616    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -1.2227    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -3.2014    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    4.3775    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.8722    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    3.6082    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    4.0737   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.4119   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.8438   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    4.1550   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    2.6333   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.1876   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -0.2475    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.2427    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -2.1044   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.9913   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 14  4  1  0
 14  9  1  0
 26 10  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Chloromethyl-11-demethyl-12-oxocalanolide a	MeSH

Chemical Formula

C₂₁H₂₁ClO₅

Average Molecular Weight

388.84

Monoisotopic Molecular Weight

388.1077515

IUPAC Name

10-(chloromethyl)-6,6-dimethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylene-2,12-dione

Traditional Name

10-(chloromethyl)-6,6-dimethyl-4-propyl-10,11-dihydro-1,5,9-trioxatriphenylene-2,12-dione

CAS Registry Number

Not Available

SMILES

CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2C(=O)CC(CCl)O1

InChI Identifier

InChI=1S/C21H21ClO5/c1-4-5-11-8-15(24)26-20-16(11)19-13(6-7-21(2,3)27-19)18-17(20)14(23)9-12(10-22)25-18/h6-8,12H,4-5,9-10H2,1-3H3

InChI Key

GICGMJBYHLLYIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Alkyl halide
Alkyl chloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.85	ALOGPS
logP	3.94	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.45 m³·mol⁻¹	ChemAxon
Polarizability	40.53 Å³	ChemAxon
Number of Rings	4	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+H]+	195.343	30932474
DeepCCS	[M-H]-	192.507	30932474
DeepCCS	[M-2H]-	227.475	30932474
DeepCCS	[M+Na]+	202.504	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Chloromethyl-11-demethyl-12-oxo-calanolide A	CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2C(=O)CC(CCl)O1	4083.0	Standard polar	33892256
10-Chloromethyl-11-demethyl-12-oxo-calanolide A	CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2C(=O)CC(CCl)O1	3237.0	Standard non polar	33892256
10-Chloromethyl-11-demethyl-12-oxo-calanolide A	CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2C(=O)CC(CCl)O1	3236.8	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 - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-2239000000-9930e71cf48865c55ea1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 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 - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 10V, Positive-QTOF	splash10-000i-0009000000-f733b93b760670602168	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 20V, Positive-QTOF	splash10-000i-0009000000-912f965f352d65bf050d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 40V, Positive-QTOF	splash10-000b-0029000000-5e0b097f5c0e02b27338	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 10V, Negative-QTOF	splash10-0019-6009000000-a71129deba4d2234714d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 20V, Negative-QTOF	splash10-001i-9003000000-8937027013247a5f7b20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 40V, Negative-QTOF	splash10-001i-9027000000-a43e52cee39718571326	2021-10-12	Wishart Lab	View Spectrum

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

24641019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45487205

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 10-Chloromethyl-11-demethyl-12-oxo-calanolide A (HMDB0250038)

MOL for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

3D MOL for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

3D SDF for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

3D-SDF for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

PDB for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

3D PDB for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

SMILES for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

INCHI for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

Structure for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

3D Structure for HMDB0250038 (10-Chloromethyl-11-demethyl-12-oxo-calanolide A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra