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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:26:01 UTC

Update Date

2021-09-26 23:04:03 UTC

HMDB ID

HMDB0251809

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enhydrin

Description

AC1LASID belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. AC1LASID is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Enhydrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enhydrin 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


  Mrv1533004171508562D          

 33 36  0  0  0  0            999 V2000
    0.5979    5.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    5.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    4.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    2.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    3.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    3.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    3.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    4.5941    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 19  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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0251809
     RDKit          3D
Enhydrin
 61 64  0  0  0  0  0  0  0  0999 V2000
    1.5719   -1.4167    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.7346    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.1115    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -4.1151    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.0031    1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.7860    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.8710    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    0.0013   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -0.0362    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.5638   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.0403   -1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -0.5714   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.0289    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.4227   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -1.7700   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -2.1401   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    1.4248    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    2.0284   -1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    3.0568   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    3.6819   -2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    3.5092   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    1.6305    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    2.2787    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    2.6286    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    2.5479    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    3.1709    3.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    1.2928   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    0.6255   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.7485   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.7621   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.7913   -3.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -3.0451   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.0729   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.1641    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3853    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.4590    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -0.1703    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.4596   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    0.5995    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -0.7842    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.7837    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -2.4550   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.2202    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -2.7908    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -2.6823   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.9456    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.9859   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6609   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    3.8304   -3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    3.9583    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    3.7321    3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    2.4969    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    1.4991    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.6377   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    1.2367   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.9209   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.8726   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -2.2499   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.3682   -3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.7794   -3.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.5090   -1.2755 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  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  7  2  1  0
 15 12  1  0
 33 30  1  0
 33  6  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
M  END


  Mrv1533004171508562D          

 33 36  0  0  0  0            999 V2000
    0.5979    5.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    5.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    4.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    2.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    3.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    3.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    3.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    4.5941    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 19  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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251809

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CCCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3

> <INCHI_KEY>
VCBNPTWPJQLHQN-UHFFFAOYSA-N

> <FORMULA>
C23H28O10

> <MOLECULAR_WEIGHT>
464.467

> <EXACT_MASS>
464.168247102

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78849759233154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-ene-8-carboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.9759561729999997

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9671378432219497

> <JCHEM_POLAR_SURFACE_AREA>
130.26000000000002

> <JCHEM_REFRACTIVITY>
109.48219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-ene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251809
     RDKit          3D
Enhydrin
 61 64  0  0  0  0  0  0  0  0999 V2000
    1.5719   -1.4167    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.7346    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.1115    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -4.1151    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.0031    1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.7860    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.8710    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    0.0013   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -0.0362    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.5638   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.0403   -1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -0.5714   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.0289    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.4227   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -1.7700   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -2.1401   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    1.4248    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    2.0284   -1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    3.0568   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    3.6819   -2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    3.5092   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    1.6305    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    2.2787    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    2.6286    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    2.5479    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    3.1709    3.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    1.2928   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    0.6255   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.7485   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.7621   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.7913   -3.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -3.0451   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.0729   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.1641    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3853    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.4590    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -0.1703    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.4596   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    0.5995    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -0.7842    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.7837    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -2.4550   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.2202    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -2.7908    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -2.6823   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.9456    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.9859   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6609   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    3.8304   -3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    3.9583    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    3.7321    3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    2.4969    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    1.4991    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.6377   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    1.2367   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.9209   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.8726   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -2.2499   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.3682   -3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.7794   -3.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.5090   -1.2755 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  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  7  2  1  0
 15 12  1  0
 33 30  1  0
 33  6  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  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       1.116  11.122   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.786   9.735   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.919   8.462   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.364   7.973   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.589   7.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.125   6.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.794   5.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.928   4.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.597   2.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.984   3.584   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.267   1.528   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.731   1.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.195   1.755   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.083   0.690   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.274   1.418   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.661   0.749   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.085   3.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.066   4.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.526   3.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.392   4.415   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.034   4.998   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.251   4.055   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.043   2.529   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.677   4.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.350   6.142   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.498   3.335   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.215   4.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.518   5.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.722   5.802   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.813   5.916   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.483   7.303   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.019   7.416   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.617   8.576   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    9   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13   20                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   24   28                                                  
CONECT   28   27                                                            
CONECT   29   20    5   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0251809
HETATM    1  C1  UNL     1       1.572  -1.417   2.225  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.450  -1.735   1.602  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.001  -3.111   1.389  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.729  -4.115   1.380  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.400  -3.003   1.207  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.644  -1.786   0.537  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.584  -0.871   1.001  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.021   0.001  -0.131  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.381  -0.036   0.065  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.258  -0.564  -0.849  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.799  -1.040  -1.909  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.709  -0.571  -0.594  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.221   0.029   0.696  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.578  -0.423  -1.674  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.509  -1.770  -1.047  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.755  -2.140  -0.294  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.456   1.425   0.003  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.374   2.028  -1.285  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.526   3.057  -1.495  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.607   3.682  -2.839  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.298   3.509  -0.606  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.832   1.630   0.461  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.976   2.279   1.754  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.982   2.629   2.417  1.00  0.00           O  
HETATM   25  O9  UNL     1      -3.213   2.548   2.329  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.384   3.171   3.572  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.936   1.293  -0.171  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.024   0.625  -1.496  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.663  -0.748  -1.383  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.635  -1.762  -1.776  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.397  -1.791  -3.293  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.691  -3.045  -1.238  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.607  -2.073  -0.938  1.00  0.00           C  
HETATM   34  H1  UNL     1       2.242  -2.164   2.625  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.886  -0.385   2.373  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.644  -1.459   0.887  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.018  -0.170   1.753  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.207  -0.460  -1.112  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.161   0.600   0.544  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.346  -0.784   1.446  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.474   0.784   1.024  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.090  -2.455  -1.795  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.329  -1.220   0.011  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.532  -2.791   0.566  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.435  -2.682  -0.987  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.288   1.946   0.640  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.237   2.986  -3.465  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.127   4.661  -2.800  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.398   3.830  -3.299  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.181   3.958   3.422  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.449   3.732   3.790  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.621   2.497   4.399  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.919   1.499   0.276  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.100   0.638  -2.070  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.749   1.237  -2.116  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.128  -0.921  -0.393  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.517  -0.873  -2.114  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.321  -2.250  -3.726  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.491  -2.368  -3.539  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.332  -0.779  -3.715  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.646  -2.509  -1.276  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3    7
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   33   36
CONECT    7    8   37
CONECT    8    9   17   38
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   39   40   41
CONECT   14   15
CONECT   15   16   42
CONECT   16   43   44   45
CONECT   17   18   22   46
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   47   48   49
CONECT   22   23   27   27
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   50   51   52
CONECT   27   28   53
CONECT   28   29   54   55
CONECT   29   30   56   57
CONECT   30   31   32   33
CONECT   31   58   59   60
CONECT   32   33
CONECT   33   61
END

HMDB0251809
     RDKit          3D
Enhydrin
 61 64  0  0  0  0  0  0  0  0999 V2000
    1.5719   -1.4167    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.7346    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.1115    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -4.1151    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837   -0.8710    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    0.0013   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7088   -0.5714   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.0289    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.4227   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -1.7700   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -2.1401   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6065    3.6819   -2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9357    1.2928   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    0.6255   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.7485   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.7621   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.7913   -3.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -3.0451   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.0729   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.1641    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2074   -0.4596   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    0.5995    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -0.7842    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.7837    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -2.4550   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.2202    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -2.7908    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -2.6823   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.9456    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.9859   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6609   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    3.8304   -3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6457   -2.5090   -1.2755 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
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 33 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-ene-8-carboxylic acid	Generator

Chemical Formula

C₂₃H₂₈O₁₀

Average Molecular Weight

464.467

Monoisotopic Molecular Weight

464.168247102

IUPAC Name

methyl 9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-ene-8-carboxylate

Traditional Name

methyl 9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-ene-8-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CCCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C1OC(C)=O

InChI Identifier

InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3

InChI Key

VCBNPTWPJQLHQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Germacrane sesquiterpenoid
Sesquiterpenoid
Tetracarboxylic acid or derivatives
Gamma butyrolactone
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Methyl ester
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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)

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	2.22	ALOGPS
logP	1.98	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.48 m³·mol⁻¹	ChemAxon
Polarizability	44.79 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.399	30932474
DeepCCS	[M-H]-	197.041	30932474
DeepCCS	[M-2H]-	230.551	30932474
DeepCCS	[M+Na]+	205.778	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	203.2	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.6	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	209.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enhydrin	COC(=O)C1=CCCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C1OC(C)=O	4270.1	Standard polar	33892256
Enhydrin	COC(=O)C1=CCCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C1OC(C)=O	2885.3	Standard non polar	33892256
Enhydrin	COC(=O)C1=CCCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C1OC(C)=O	3010.8	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 - Enhydrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-9001300000-2b0ce30e9744ee8e2197	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enhydrin 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 - Enhydrin 10V, Positive-QTOF	splash10-014i-0000900000-51e7e05132fa6e325216	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enhydrin 20V, Positive-QTOF	splash10-014i-0010900000-5adb08154800ad5661a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enhydrin 40V, Positive-QTOF	splash10-014r-0045900000-6cf87c183f8d5b0c9649	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enhydrin 10V, Negative-QTOF	splash10-03di-0403900000-ac7bd7ddffa995705f03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enhydrin 20V, Negative-QTOF	splash10-03di-6500900000-e23d9035bf3cc1dd767d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enhydrin 40V, Negative-QTOF	splash10-0a4i-3009000000-8b452563b9e42cd6b958	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494216

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 Enhydrin (HMDB0251809)

MOL for HMDB0251809 (Enhydrin)

3D MOL for HMDB0251809 (Enhydrin)

3D SDF for HMDB0251809 (Enhydrin)

3D-SDF for HMDB0251809 (Enhydrin)

PDB for HMDB0251809 (Enhydrin)

3D PDB for HMDB0251809 (Enhydrin)

SMILES for HMDB0251809 (Enhydrin)

INCHI for HMDB0251809 (Enhydrin)

Structure for HMDB0251809 (Enhydrin)

3D Structure for HMDB0251809 (Enhydrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra