Structure & Deep Data of Humulone (C21H30O5)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Humulone molecule contains a total of 56 bond(s). There are 26 non-H bond(s), 6 multiple bond(s), 7 rotatable bond(s), 6 double bond(s), 1 six-membered ring(s), 2 ketone(s) (aliphatic), 3 hydroxyl group(s), and 1 tertiary alcohol(s). Images of the chemical structure of Humulone are given below:

The 2D chemical structure image of Humulone is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Humulone are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Humulone is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Humulone. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Humulone Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Humulone

  The SMILES string of Humulone is CC(C)CC(=O)C1=C(O)C(=C(O)C(O)(CC=C(C)C)C1=O)CC=C(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Humulone.

• Structure Data File (SDF/MOL File) of Humulone

  The structure data file (SDF/MOL File) of Humulone is available for download in the SDF page of Humulone, which provides the information about the atoms, bonds, connectivity and coordinates of Humulone. The Humulone structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Humulone

  The molecular formula of Humulone is available in chemical formula page of Humulone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Humulone

  The molecular weight of Humulone is available in molecular weight page of Humulone, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of Humulone

  The Humulone compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Humulone including the various registry numbers, if available:

  • AR-1A6976
  • KST-1A3367
  • (6s)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
  • 2-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-, 6(R)-
  • (6R)-3,5,6-trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
  • I07-0196
  • 2',3'-Dihydro-3'beta,4',6'-trihydroxy-3'alpha,5'-bis(3-methyl-2-butenyl)-2'-oxoisovalerophenon
  • 3,5,6beta-Trihydroxy-2-isovaleryl-4,6alpha-bis(3-methyl-2-butenyl)-2,4-cyclohexadienon
  • 1,4,6-Trihydroxy-1,3-bis(2-isopentenyl)-5-isovaleryl-3,5-cyclohexadien-2-on
  • 2,4-Cyclohexadien-1-one,3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-, (6R)-

  • (6S)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
  • KHB4767H3K
  • Humulone, mixture of homologues
  • .alpha.-Lupulic acid
  • .alpha.-Bitter acid
  • n-humulone
  • Humolon
  • 26472-41-3
  • Humulone

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Humulone Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Humulone?
C21H30O5
How many atoms and what are the elements included the Humulone molecule?
56 atom(s) - 30 Hydrogen atom(s), 21 Carbon atom(s), and 5 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Humulone structure?
56 bond(s) - 26 non-H bond(s), 6 multiple bond(s), 7 rotatable bond(s), 6 double bond(s), 1 six-membered ring(s), 2 ketone(s) (aliphatic), 3 hydroxyl group(s), and 1 tertiary alcohol(s)
What’s the Humulone’s molecular weight?
362.4599 g/mol
What’s the SMILES code of Humulone?
CC(C)CC(=O)C1=C(O)C(=C(O)C(O)(CC=C(C)C)C1=O)CC=C(C)C
What’s the InChI string of Humulone?
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m0/s1
What’s the InChIKey code of Humulone?
VMSLCPKYRPDHLN-NRFANRHFSA-N

2254 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).