Toggle navigation
Browse
Library
Virtual Board
Providers
Production/Isolation Methods
About
How It Works
Video Tutorial
Charter of Good Practices
Contact Us
Links
FoodBAll Project
FooDB
Obtaining Commercial Standards
Register
Log In
foodcomex_compounds
Search
Showing structure for FDB014613 (beta-Carotene)
Mrv1652309042000032D 40 41 0 0 0 0 999 V2000 -6.7893 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2182 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2182 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2146 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2146 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7893 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9163 0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0913 0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 1 36 1 0 0 0 0 1 2 1 0 0 0 0 31 3 1 0 0 0 0 36 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 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 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 34 2 0 0 0 0 27 39 1 0 0 0 0 34 28 1 0 0 0 0 39 29 1 0 0 0 0 28 30 1 0 0 0 0 4 6 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 34 33 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 0 0 0 0 39 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > <DATABASE_ID> FDB014613 > <DATABASE_NAME> foodb > <SMILES> C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ > <INCHI_KEY> OENHQHLEOONYIE-JLTXGRSLSA-N > <FORMULA> C40H56 > <MOLECULAR_WEIGHT> 536.888 > <EXACT_MASS> 536.438201803 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 72.05186265150327 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > <ALOGPS_LOGP> 9.72 > <JCHEM_LOGP> 11.124081100000001 > <ALOGPS_LOGS> -6.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 191.61180000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.91e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> β-carotene > <JCHEM_VEBER_RULE> 1 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB014613 (beta-Carotene)