Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3?,11?-Dihy-droxy-12-ursen-3-yl palmitate.

ABSTRACT: In the title compound, C(46)H(80)O(3), a natural ursane-type triperpenoid, four of the five six-membered rings adopt chair conformations; the fifth, which has a C=C double bond, adopts an approximate half-boat conformation. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, forming chains along [010].

SUBMITTER: Yuan YL

PROVIDER: S-EPMC3239000 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3β,11α-Dihy-droxy-12-ursen-3-yl palmitate.

Yuan Yong-Liang YL Bai Su-Ping SP Liang Hui-Juan HJ Ye Dan-Dan DD

Acta crystallographica. Section E, Structure reports online 20111119 Pt 12

In the title compound, C(46)H(80)O(3), a natural ursane-type triperpenoid, four of the five six-membered rings adopt chair conformations; the fifth, which has a C=C double bond, adopts an approximate half-boat conformation. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains along [010]. ...[more]

PMID: 22199849

Similar Datasets

11α,15α-Dihy-droxy-androst-4-ene-3,17-dione.

Project description:The title compound, C(19)H(26)O(4), was biotransformed from androstenedione. In the crystal, inter-molecular O-H⋯O hydrogen bonds link molecules into a corrugated sheet, which lies parallel to the ab plane. Ring A has a slightly distorted half-chair conformation, rings B and C adopt chair conformations, while the cyclo-pentane ring D adopts a 14α-envelope conformation.

| S-EPMC3201477 | biostudies-literature

3β,6α-Diacet-oxy-5,9α-dihy-droxy-5α-cholest-7-en-11-one.

Project description:The title compound, C31H48O7, a polyoxygenated steroid, was obtained by chemical oxidation of 7-de-hydro-cholesteryl acetate. The mol-ecular geometry features trans A/B and C/D junctions at the steroid core with the acetyl groups in the equatorial position and a fully extended conformation for the alkyl side chain. A chair conformation is observed for rings A and C while ring B adopts a half-chair conformation. The five-membered ring D has an envelope conformation, with the C atom bearing the methyl group at the flap. The terminal isopropyl group and one acetyl group are disordered over two sets of sites with 0.774 (8):0.226 (8) and 0.843 (7):0.157 (7) ratios, respectively. An intra-molecular S(6) O-H⋯O hydrogen-bonding motif involving a hy-droxy donor and acceptor is observed. In the crystal, chains of mol-ecules running along the b axis are formed via O-H⋯O hydrogen bonds between hy-droxy donors and carbonyl acceptors of the ordered acetyl group, giving rise to a C(14) motif. The chains are wrapped around the 21 screw axes.

| S-EPMC3770383 | biostudies-literature

1,3-Dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium formate.

Project description:The title compound, C(4)H(12)NO(3) (+)·CHO(2) (-), was obtained from 1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium acetate and ethyl formate. In the crystal, the cations and anions are held together by inter-molecular N-H?O and O-H?O hydrogen bonds.

| S-EPMC3089189 | biostudies-literature

Pentyl (E)-3-(3,4-dihy-droxy-phen-yl)acrylate.

Project description:In the mol-ecule of the title compound, C(14)H(18)O(4), the C=C double bond is in an E configuration. The mol-ecule is almost planar (r.m.s. deviation of all non-H atoms = 0.04?Å). An intra-molecular O-H?O hydrogen bond occurs. In the crystal, inter-molecular O-H?O inter-actions link the mol-ecules into ribbons extending in [110].

| S-EPMC3247606 | biostudies-literature

(E)-Isopentyl 3-(3,4-dihy-droxy-phen-yl)-acrylate.

Project description:The title compound, C(14)H(18)O(4), a derivative of caffeic acid, has an E configuration about the C=C bond. The benzene ring is almost coplanar with the C=C-C(O)-O-C linker [maximum deviation = 0.050?(2)?Å], making a dihedral angle of only 4.53?(2)°. In the mol-ecule, the adjacent hy-droxy groups form an O-H?O inter-action. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, generating a chain propagating in the [110] direction.

| S-EPMC3297288 | biostudies-literature

(E)-Isopropyl 3-(3,4-dihy-droxy-phen-yl)acrylate.

Project description:In the title compound, C(12)H(14)O(4), a derivative of caffeic acid [(E)-3-(3,4-dihy-droxy-phen-yl)-2-propenoic acid], an intra-molecular O-H?O hydrogen bond forms an S(5) ring. In the crystal, inter-molecular O-H?O hydrogen bonds link mol-ecules into chains propagating in [110].

| S-EPMC3050378 | biostudies-literature

Hexyl (E)-3-(3,4-dihy-droxy-phen-yl)acrylate.

Project description:The title mol-ecule, C(15)H(20)O(4), has an E conformation about its C=C bond and is almost planar (r.m.s. deviation of all non-H atoms = 0.04?Å). The crystal structurere features O-H?O and C-H?O hydrogen bonds.

| S-EPMC3254431 | biostudies-literature

(E)-Methyl 3-(3,4-dihy-droxy-phen-yl)acrylate.

Project description:The benzene ring in the title compound, C(10)H(10)O(4), makes an angle of 4.4 (1)° with the C-C-C-O linker. The hy-droxy groups are involved in both intra- and inter-molecular O-H⋯O hydrogen bonds. The crystal packing is stabilized by O-H⋯O hydrogen-bonding inter-actions. The mol-ecules of the caffeic acid ester form a dimeric structure in a head-to-head manner along the a axis through O-H⋯O hydrogen bonds. The dimers inter-act with one another through O-H⋯O hydrogen bonds, forming supermolecular chains. These chains are further extended through C-H⋯O hydrogen bonds as well as van der Waals inter-actions into the final three-dimensional architecture.

| S-EPMC3051619 | biostudies-literature

1-(3,4-Dihy-droxy-phen-yl)hexan-1-one.

Project description:In the title compound, C(12)H(16)O(3), a fully extened hexyl carbon chain is attached to a benzene ring; the mean planes formed by the atoms in the benzene ring and the hexa-none are inclined at an angle 8.5 (2)° with respect to each other. In the crystal, inter-molecular O-H⋯O hydrogen bonds join the mol-ecules into an infinite sheet.

| S-EPMC3006993 | biostudies-literature

1-(5,7-Dihy-droxy-2,2-dimethylchroman-6-yl)ethanone.

Project description:In the title mol-ecule, C(13)H(16)O(4), the pyran ring is in a half-chair conformation. There is an intra-molecular hydrogen bond involving the ketone O atom and an H atom of a phenol group which forms an S(6) ring. The ketone O atom is also involved in an inter-molecular hydrogen bond with a different phenolic H atom of a symmetry-related mol-ecule, forming C(6) chains along the c-axis direction.

| S-EPMC3239049 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data