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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:54:45 UTC

Update Date

2021-09-26 23:01:06 UTC

HMDB ID

HMDB0249947

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Deoxo-1,10-dehydrosalvinorin A

Description

1-Deoxo-1,10-dehydrosalvinorin A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on 1-Deoxo-1,10-dehydrosalvinorin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-deoxo-1,10-dehydrosalvinorin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Deoxo-1,10-dehydrosalvinorin 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

  Mrv1652309112108552D          

 30 33  0  0  0  0            999 V2000
    0.7954   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0249947
     RDKit          3D
1-Deoxo-1,10-dehydrosalvinorin A
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.9884    4.0330   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    2.9499   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    1.6777   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    1.4644   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.5669    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.7381   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.7003   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -2.9583   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -4.1089    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -5.4219   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -4.0412    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.1507   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.1296   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.8476    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.4648    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    2.3255    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    2.6464    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.8372    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.2881    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.3650    2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    0.6920    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.2105   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.8932   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -0.9036    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -2.1387   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898   -2.8105   -0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -2.1105   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.3410   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.7530   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.2576   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    4.5943   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.7505   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    3.7157   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.4561    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.1377   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.5138   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.7503    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -5.5192   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -6.1965    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -5.6660   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.6551   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.3804    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.0605    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.2853    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    2.7105   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    2.8228    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    2.5706    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.7505    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    2.5282   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.0233   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405   -0.1446    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -2.4942    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.4421   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.0320    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.8361   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    1.0944   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    2.3487   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    0.6741   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 11  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 18  1  0
 29 13  1  0
 27 23  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
M  END

  Mrv1652309112108552D          

 30 33  0  0  0  0            999 V2000
    0.7954   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249947

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1CC(OC(C)=O)C=C2C1(C)CCC1C(=O)OC(CC21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,10,12,15-18H,5,7,9,11H2,1-4H3

> <INCHI_KEY>
LGPPYXADNWRSLF-UHFFFAOYSA-N

> <FORMULA>
C23H28O7

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
416.183503242

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.58307235817972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1H,2H,4H,4aH,5H,6H,6aH,7H,8H,9H,10bH-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.5469397716666657

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888550876094841

> <JCHEM_POLAR_SURFACE_AREA>
92.04

> <JCHEM_REFRACTIVITY>
106.2014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1H,2H,4aH,5H,6H,7H,8H,9H-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249947
     RDKit          3D
1-Deoxo-1,10-dehydrosalvinorin A
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.9884    4.0330   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    2.9499   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    1.6777   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    1.4644   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.5669    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.7381   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.7003   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -2.9583   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -4.1089    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -5.4219   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -4.0412    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.1507   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.1296   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.8476    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.4648    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    2.3255    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    2.6464    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.8372    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.2881    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.3650    2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    0.6920    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.2105   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.8932   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -0.9036    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -2.1387   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898   -2.8105   -0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -2.1105   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.3410   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.7530   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.2576   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    4.5943   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.7505   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    3.7157   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.4561    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.1377   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.5138   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.7503    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -5.5192   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -6.1965    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -5.6660   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.6551   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.3804    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.0605    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.2853    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    2.7105   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    2.8228    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    2.5706    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.7505    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    2.5282   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.0233   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405   -0.1446    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -2.4942    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.4421   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.0320    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.8361   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    1.0944   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    2.3487   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    0.6741   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 11  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 18  1  0
 29 13  1  0
 27 23  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  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       1.485  -5.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.255  -4.207   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.485  -2.874   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.495   1.127   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.495  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.026  -4.368   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.346  -5.875   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.013  -6.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.868  -5.614   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.795   1.127   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.565   2.461   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.255   1.127   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.485   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9   18   26                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18   20                                             
CONECT   18   17    8   19                                                  
CONECT   19   18    5                                                       
CONECT   20   17                                                            
CONECT   21   15   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26    8                                                            
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0249947
HETATM    1  C1  UNL     1       3.988   4.033  -0.825  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.449   2.950  -0.127  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.288   1.678  -0.622  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.657   1.464  -1.810  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.697   0.567   0.198  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.808  -0.738  -0.563  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.786  -1.700  -0.024  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.020  -2.958  -0.646  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.317  -4.109   0.043  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.561  -5.422  -0.610  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.386  -4.041   1.298  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.458  -1.151  -0.392  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.254   0.130  -0.018  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.323   0.848   0.699  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.304   0.465   2.186  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.033   2.326   0.617  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.345   2.646   1.134  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.450   1.837   0.574  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.327   1.288   1.669  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.010   1.365   2.871  1.00  0.00           O  
HETATM   21  O6  UNL     1      -3.511   0.692   1.237  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.483   0.211  -0.117  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.441  -0.893  -0.238  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.723  -0.904   0.265  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.293  -2.139  -0.068  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.390  -2.811  -0.731  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.272  -2.110  -0.856  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.097  -0.341  -0.346  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.039   0.753  -0.354  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.989   1.258  -1.803  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.278   4.594  -1.435  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.386   4.750  -0.054  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.890   3.716  -1.403  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.431   0.456   1.052  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.838  -1.138  -0.489  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.522  -0.514  -1.611  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.868  -1.750   1.057  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.017  -5.519  -1.569  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.121  -6.196   0.078  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.624  -5.666  -0.714  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.321  -1.655  -0.907  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.160   1.380   2.829  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.280   0.061   2.520  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.535  -0.285   2.370  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.158   2.711  -0.402  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.735   2.823   1.338  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.367   2.571   2.236  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.485   3.750   0.931  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.133   2.528  -0.002  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.652   1.023  -0.841  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.241  -0.145   0.814  1.00  0.00           H  
HETATM   52  H22 UNL     1      -7.289  -2.494   0.165  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.390  -2.442  -1.355  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.852  -1.032   0.462  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.132  -0.836  -1.359  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.944   1.094  -2.316  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.785   2.349  -1.817  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.210   0.674  -2.321  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   14   34
CONECT    6    7   35   36
CONECT    7    8   12   37
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   38   39   40
CONECT   12   13   13   41
CONECT   13   14   29
CONECT   14   15   16
CONECT   15   42   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   29   49
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   28   50
CONECT   23   24   27   27
CONECT   24   25   25   51
CONECT   25   26   52
CONECT   26   27
CONECT   27   53
CONECT   28   29   54   55
CONECT   29   30
CONECT   30   56   57   58
END

HMDB0249947
     RDKit          3D
1-Deoxo-1,10-dehydrosalvinorin A
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.9884    4.0330   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    2.9499   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    1.6777   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    1.4644   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.5669    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.7381   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.7003   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -2.9583   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -4.1089    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -5.4219   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -4.0412    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.1507   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.1296   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.8476    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.4648    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    2.3255    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    2.6464    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.8372    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.2881    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.3650    2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    0.6920    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4409   -0.8932   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -0.9036    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -2.1387   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898   -2.8105   -0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -2.1105   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.3410   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.7530   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.2576   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    4.5943   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.7505   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    3.7157   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.4561    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.1377   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.5138   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.7503    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -5.5192   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -6.1965    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -5.6660   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.6551   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.3804    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.0605    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.2853    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    2.7105   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    2.8228    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    2.5706    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.7505    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    2.5282   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.0233   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405   -0.1446    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -2.4942    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.4421   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₇

Average Molecular Weight

416.47

Monoisotopic Molecular Weight

416.183503242

IUPAC Name

methyl 9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1H,2H,4H,4aH,5H,6H,6aH,7H,8H,9H,10bH-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

methyl 9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1H,2H,4aH,5H,6H,7H,8H,9H-naphtho[2,1-c]pyran-7-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1CC(OC(C)=O)C=C2C1(C)CCC1C(=O)OC(CC21C)C1=COC=C1

InChI Identifier

InChI=1S/C23H28O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,10,12,15-18H,5,7,9,11H2,1-4H3

InChI Key

LGPPYXADNWRSLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Clerodane diterpenoid
Diterpenoid
Diterpene lactone
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Heteroaromatic compound
Methyl ester
Furan
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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)

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	3.32	ALOGPS
logP	2.55	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.2 m³·mol⁻¹	ChemAxon
Polarizability	43.58 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-2H]-	226.562	30932474
DeepCCS	[M+Na]+	201.79	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Deoxo-1,10-dehydrosalvinorin A	COC(=O)C1CC(OC(C)=O)C=C2C1(C)CCC1C(=O)OC(CC21C)C1=COC=C1	4038.8	Standard polar	33892256
1-Deoxo-1,10-dehydrosalvinorin A	COC(=O)C1CC(OC(C)=O)C=C2C1(C)CCC1C(=O)OC(CC21C)C1=COC=C1	2757.2	Standard non polar	33892256
1-Deoxo-1,10-dehydrosalvinorin A	COC(=O)C1CC(OC(C)=O)C=C2C1(C)CCC1C(=O)OC(CC21C)C1=COC=C1	3209.1	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 - 1-Deoxo-1,10-dehydrosalvinorin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0rnc-3059100000-cc9b5be860e54f250740	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Deoxo-1,10-dehydrosalvinorin 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 - 1-Deoxo-1,10-dehydrosalvinorin A 10V, Negative-QTOF	splash10-066r-7013900000-661defe8f7e566689c06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Deoxo-1,10-dehydrosalvinorin A 20V, Negative-QTOF	splash10-0a4i-9013100000-7dd6abb98f892d826e7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Deoxo-1,10-dehydrosalvinorin A 40V, Negative-QTOF	splash10-07vl-9016200000-99cc4652da49327683bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Deoxo-1,10-dehydrosalvinorin A 10V, Positive-QTOF	splash10-014i-0026900000-a5bf0dd79a49c10193dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Deoxo-1,10-dehydrosalvinorin A 20V, Positive-QTOF	splash10-0abj-0049100000-ff710aa68cf4fb3f6ae2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Deoxo-1,10-dehydrosalvinorin A 40V, Positive-QTOF	splash10-052b-4098000000-74fff3506cdc62a297fc	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

156963296

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 1-Deoxo-1,10-dehydrosalvinorin A (HMDB0249947)

MOL for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

3D MOL for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

3D SDF for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

3D-SDF for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

PDB for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

3D PDB for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

SMILES for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

INCHI for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

Structure for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

3D Structure for HMDB0249947 (1-Deoxo-1,10-dehydrosalvinorin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra