THEOBROMINE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C7H8N4O2
Molecular Weight	180.164
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THEOBROMINE

Structure Search

SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

InChI

InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

HIDE SMILES / InChI

Molecular Formula	C7H8N4O2
Molecular Weight	180.164
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:34:13 UTC 2023` Edited by `admin` on `Fri Dec 15 15:34:13 UTC 2023`
Record UNII	OBD445WZ5P
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

THEOBROMINE

Official Name

English

3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE

Systematic Name

English

3,7-DIMETHYLXANTHINE

Systematic Name

English

THEOBROMINE [MI]

Common Name

English

THEOBROMINUM

Common Name

English

FEMA NO. 3591

Code

English

THEOBROMINUM [HPUS]

Common Name

English

THEOBROMINE [EP IMPURITY]

Common Name

English

THEOSALVOSE

Common Name

English

THEOBROMINE [FHFI]

Common Name

English

PENTOXIFYLLINE IMPURITY A [EP IMPURITY]

Common Name

English

SC-15090

Code

English

CAFFEINE MONOHYDRATE IMPURITY D [EP IMPURITY]

Common Name

English

NSC-5039

Code

English

Theobromine [WHO-DD]

Common Name

English

THEOBROMINE [MART.]

Common Name

English

THEOBROMINE [INCI]

Common Name

English

THEOBROMINE [IARC]

Common Name

English

THEOBROMINE [HSDB]

Common Name

English

XANTHEOSE

Common Name

English

SANTHEOSE

Brand Name

English

THEOBROMINE [VANDF]

Common Name

English

DIUROBROMINE

Common Name

English

Classification Tree Code System Code

WHO-ATC

R03DA57

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

WHO-VATC

QC03BD01

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

WHO-ATC

R03DA07

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

WHO-VATC

QR03DA57

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

WHO-VATC

QR03DA07

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

DSLD

2375 (Number of products:275)

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

NCI_THESAURUS

C319

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

WHO-ATC

C03BD01

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

Code System Code Type Description

EVMPD

SUB15511MIG

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

CAS

83-67-0

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

NCI_THESAURUS

C87684

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

SMS_ID

100000077815

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

RXCUI

10437

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

RxNorm

GRAS Notification (GRN No.)

340

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

DRUG CENTRAL

2618

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

CHEBI

28946

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

DAILYMED

OBD445WZ5P

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

ChEMBL

CHEMBL1114

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

PUBCHEM

5429

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

FDA UNII

OBD445WZ5P

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

WIKIPEDIA

THEOBROMINE

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

ECHA (EC/EINECS)

201-494-2

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

MESH

D013805

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

NSC

5039

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

HSDB

7332

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

MERCK INDEX

m10703

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

Merck Index

EPA CompTox

DTXSID9026132

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

DRUG BANK

DB01412

Created by admin on Fri Dec 15 15:34:14 UTC 2023 , Edited by admin on Fri Dec 15 15:34:14 UTC 2023

PRIMARY

Related Record Type Details


					L25DVE67VM

THEOBROMINE SODIUM ACETATE

SALT/SOLVATE -> PARENT


					P6VR6P4A5V

THEOBROMINE SODIUM SALICYLATE MONOHYDRATE

SALT/SOLVATE -> PARENT


					OBD445WZ5P

EXCRETED UNCHANGED->SUBSTANCE

Interaction Type:

MAJOR

Qualification:

URINE

Amount:


					D9108TZ9KG

COCOA

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Secondary metabolite detected in developing cacao seeds.


					C21GE7524R

PAULLINIA CUPANA SEED

PARENT -> CONSTITUENT ALWAYS PRESENT


					C8T5Q6L2DE

THEOBROMINE CALCIUM GLUCONATE

SALT/SOLVATE -> PARENT


					3L7IL2RTM6

THEOBROMINE MAGNESIUM OLEATE

SALT/SOLVATE -> PARENT


					O42S49LAA4

THEOBROMINE SODIUM SALICYLATE ANHYDROUS

SALT/SOLVATE -> PARENT


					N5ZZ1LY24G

THEOBROMINE CALCIUM SALICYLATE

SALT/SOLVATE -> PARENT


					PQM9SA369U

COLA NUT

PARENT -> CONSTITUENT ALWAYS PRESENT

Related Record Type Details


					3G6A5W338E

CAFFEINE

PARENT -> METABOLITE ACTIVE

Interaction Type:

MINOR

Qualification:

PLASMA

Amount:


					WS6X982OEC

3-METHYLXANTHINE

METABOLITE -> PARENT

Interaction Type:

MAJOR

Qualification:

PLASMA; URINE


					0040741VCN

7-METHYLURIC ACID

METABOLITE -> PARENT

Comments:

AMOUNT EXCRETED

Interaction Type:

MAJOR

Qualification:

PLASMA; URINE

Amount:


					O0FN18378H

6-AMINO-5-(N-METHYLFORMYLAMINO)-1-METHYLURACIL

METABOLITE -> PARENT

Interaction Type:

MAJOR

Qualification:

URINE

Amount:


					E9M81NJM6G

7-METHYLXANTHINE

METABOLITE -> PARENT

Comments:

PERCENT OF AMOUNT EXCRETED

Interaction Type:

MAJOR

Qualification:

PLASMA; URINE

Amount:

Related Record Type Details


					SD6QCT3TSU

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					9T65I06326

CAFFEINE MONOHYDRATE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					3G6A5W338E

CAFFEINE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					27Y3KJK423

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

USP

Amount:


					27Y3KJK423

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:

Related Record Type Details


					OBD445WZ5P

ACTIVE MOIETY