1.0
2019-08-26 17:01:35 UTC
2019-11-26 03:24:12 UTC
FDB093525
campestanyl ferulate
C46H82O2
667.16
666.63148188
(5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
(5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]4(C)CC[C@]23[H])C1
InChI=1S/C46H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,35-43H,8-14,17-34H2,1-7H3/b16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1
MIFQIOVONOEWLL-RSRHMZGRSA-N
belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
Steroid esters
Organic compounds
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroid esters
Aromatic homopolycyclic compounds
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Anisoles
Carbonyl compounds
Cinnamic acid esters
Coumaric acids and derivatives
Enoate esters
Hydrocarbon derivatives
Methoxybenzenes
Methoxyphenols
Monocarboxylic acids and derivatives
Organic oxides
Phenoxy compounds
Styrenes
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Alpha,beta-unsaturated carboxylic ester
Anisole
Aromatic homopolycyclic compound
Benzenoid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Enoate ester
Ether
Hydrocarbon derivative
Hydroxycinnamic acid or derivatives
Methoxybenzene
Methoxyphenol
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol
Phenol ether
Phenoxy compound
Steroid ester
Styrene
logp
7.77
logs
-8.05
solubility
5.10e-06 g/l
logp
10.38
pka_strongest_acidic
9.87
pka_strongest_basic
-4.9
iupac
(5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
average_mass
667.16
mono_mass
666.63148188
smiles
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]4(C)CC[C@]23[H])C1
formula
C46H82O2
inchi
InChI=1S/C46H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,35-43H,8-14,17-34H2,1-7H3/b16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1
inchikey
MIFQIOVONOEWLL-RSRHMZGRSA-N
polar_surface_area
55.76
refractivity
172.33
polarizability
72.31
rotatable_bond_count
10
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::MsMs
3609265
Specdb::MsMs
3609266
Specdb::MsMs
3609267
Specdb::MsMs
3609268
Specdb::MsMs
3609269
Specdb::MsMs
3609270
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Spelt
Type 1
specific
Triticum spelta
58933
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Teff
Type 1
specific
Eragrostis tef
110835
Triticale
Type 1
specific
X Triticosecale rimpaui
Wheat
Type 1
specific
Triticum
4564
Wild rice
Type 1
specific
Zizania
15949