NP-MRD: Showing NP-Card for 9,10-dihome (NP0219572)

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Record Information

Version

2.0

Created at

2022-09-05 20:37:03 UTC

Updated at

2022-09-05 20:37:03 UTC

NP-MRD ID

NP0219572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10-dihome

Description

(9Xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid, also known as leukotoxin diol or 9,10-dhoa, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 9,10-dihome is found in Trypanosoma brucei. A DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    7.4981   -1.2762    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460    0.0446    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    0.5809    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    0.7676    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    1.3313    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.4097    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.1348    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -0.1091    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.6857   -0.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0743    2.0619   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.2076   -1.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1296    0.7623   -2.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    0.7183   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.2268   -1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    0.7182   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    0.2317   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    0.7145   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    0.2578   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632   -1.1795    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -2.1275   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   -2.9709   -1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -2.1709    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -1.1315   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -1.9542    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622   -1.8128    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963   -0.0266    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7849    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -0.1442    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    1.5711    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.4957    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -0.1655    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.6005    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    2.2500    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.1648    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -0.8342    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.1574    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -1.1800    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    0.4705   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    2.3922    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -0.8862   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.1950   -3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.2729    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    1.8047   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.6179   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.8695   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    1.8374   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    0.3548   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.7481   -3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -0.8253   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532    0.4074   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259    1.8428   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869    0.6503    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654    0.8455    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6798   -1.4639   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1299   -1.3532    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -1.8373    1.5846 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 11 40  1  6
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
M  END

  Mrv0541 02231219582D          

 22 21  0  0  0  0            999 V2000
   22.8663  -17.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517  -19.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2967  -18.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5822  -17.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5808  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2952  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8663  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0097  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7242  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4387  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4373  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1532  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7228  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8676  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0084  -17.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2938  -17.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0084  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2938  -16.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5793  -15.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5822  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5793  -14.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-

> <INCHI_KEY>
XEBKSQSGNGRGDW-YFHOEESVSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.4602

> <EXACT_MASS>
314.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.07542119823407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12Z)-9,10-dihydroxyoctadec-12-enoic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.322176317

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.874418489893223

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6153253509261605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148519607080268

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
90.4332

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10-DiHOME

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      42.684 -32.505   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      41.350 -36.355   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      54.687 -34.815   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      53.353 -32.505   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      44.017 -34.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.351 -34.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.684 -34.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.685 -34.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.350 -34.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.019 -34.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.352 -34.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.016 -34.045   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.686 -34.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.683 -34.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.020 -34.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.349 -32.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.015 -31.735   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.349 -34.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.015 -30.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.681 -29.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.353 -34.045   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.681 -27.885   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    1    5    9                                                  
CONECT    8    6   10                                                       
CONECT    9    2    7   12                                                  
CONECT   10    8   11                                                       
CONECT   11   10   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   18                                                       
CONECT   15   13   21                                                       
CONECT   16   17   18                                                       
CONECT   17   16   19                                                       
CONECT   18   14   16                                                       
CONECT   19   17   20                                                       
CONECT   20   19   22                                                       
CONECT   21    3    4   15                                                  
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
(12Z)-9,10-Dihydroxyoctadec-12-enoic acid	ChEBI
9,10-DHOA	ChEBI
9,10-DHOME	ChEBI
9,10-Dihydroxy-12Z-octadecenoic acid	ChEBI
9,10-Hydroxyoctadec-12(Z)-enoic acid	ChEBI
Leukotoxin diol	ChEBI
(12Z)-9,10-Dihydroxyoctadec-12-enoate	Generator
9,10-Dihydroxy-12Z-octadecenoate	Generator
9,10-Hydroxyoctadec-12(Z)-enoate	Generator
(9XI,10xi,12xi)-9,10-dihydroxy-12-octadecenoate	Generator
9,10-DiHOME	HMDB
Leukotoxin	HMDB
Leucotoxins	MeSH, HMDB
LTX, Actinobacillus actinomycetemcomitans	MeSH, HMDB
Cytotoxin C (pasteurella haemolytica)	MeSH, HMDB

Chemical Formula

C₁₈H₃₄O₄

Average Mass

314.4602 Da

Monoisotopic Mass

314.24571 Da

IUPAC Name

(12Z)-9,10-dihydroxyoctadec-12-enoic acid

Traditional Name

9,10-DiHOME

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-

InChI Key

XEBKSQSGNGRGDW-YFHOEESVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

DiHOME (CHEBI:72663 )
Hydroxy fatty acids (C14828 )
Other Octadecanoids (LMFA02000229 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.18	ALOGPS
logP	4.32	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	90.43 m³·mol⁻¹	ChemAxon
Polarizability	38.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031679

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023415

KNApSAcK ID

Not Available

Chemspider ID

8142232

KEGG Compound ID

C14828

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9966640

PDB ID

Not Available

ChEBI ID

72663

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,10-dihome (NP0219572)

MOL for NP0219572 (9,10-dihome)

3D MOL for NP0219572 (9,10-dihome)

3D SDF for NP0219572 (9,10-dihome)

3D-SDF for NP0219572 (9,10-dihome)

PDB for NP0219572 (9,10-dihome)

3D PDB for NP0219572 (9,10-dihome)

SMILES for NP0219572 (9,10-dihome)

INCHI for NP0219572 (9,10-dihome)

Structure for NP0219572 (9,10-dihome)

3D Structure for NP0219572 (9,10-dihome)