H(3)[(2R)-HP-DO3A] (CHEBI:41974)

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CHEBI:41974 - H₃[(2R)-HP-DO3A]

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ChEBI Name	H₃[(2R)-HP-DO3A]

ChEBI ID	CHEBI:41974

ChEBI ASCII Name	H3[(2R)-HP-DO3A]

Definition	An optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:37389, CHEBI:41969

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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0.2220 2.7420 -1.6712 C 0 0 0 0 0 0 0 0 0 2 0 0

0.3719 -1.9085 -1.3808 C 0 0 0 0 0 0 0 0 0 9 0 0

1.4118 -2.4358 -0.3498 C 0 0 0 0 0 0 0 0 0 8 0 0

-1.1052 0.7738 -2.4553 C 0 0 0 0 0 0 0 0 0 12 0 0

3.1242 0.3530 -0.8148 C 0 0 0 0 0 0 0 0 0 5 0 0

3.2425 -0.7767 0.2409 C 0 0 0 0 0 0 0 0 0 6 0 0

-1.6621 -0.6081 -2.0341 C 0 0 0 0 0 0 0 0 0 11 0 0

1.6839 2.2141 -1.7118 C 0 0 0 0 0 0 0 0 0 3 0 0

-0.8388 1.7347 -1.3307 N 0 0 0 0 0 0 0 0 0 1 0 0

-2.0926 2.3382 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.0722 4.2260 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.9556 3.0143 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.7264 2.4028 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0

1.9596 -1.4496 0.6511 N 0 0 0 0 0 0 0 0 0 7 0 0

2.0210 -1.9583 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.1089 -1.4660 2.8414 O 0 0 0 0 0 0 0 0 0 0 0 0

0.7460 -2.3191 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0

0.4870 -3.4826 2.9289 O 0 0 0 0 0 0 0 0 0 0 0 0

2.1710 1.4732 -0.4933 N 0 0 0 0 0 0 0 0 0 4 0 0

2.6949 2.3596 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0

1.7905 3.3390 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8717 4.5229 0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0

0.9181 3.0041 1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0

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-3.0342 -1.6876 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0

-2.6274 -0.6119 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.8195 -2.7487 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0125 3.2034 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2085 3.5796 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9068 -1.1966 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1432 -2.7426 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9560 -3.3029 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0

2.2296 -2.8988 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2149 0.5598 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7924 1.2291 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0

4.1219 0.7615 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0

2.8720 -0.1522 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0

3.9566 -1.5231 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0

3.7648 -0.3341 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0

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2.3502 3.0533 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0

1.7491 1.6014 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.8579 1.5799 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.5246 3.0242 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6085 1.5321 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0

2.7165 -2.8034 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0

2.4254 -1.1988 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0

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3.5972 2.8683 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3529 3.5967 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0

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14 3 1 0 0 0 0

6 14 1 0 0 0 0

9 1 1 0 0 0 0

4 9 1 0 0 0 0

19 5 1 0 0 0 0

8 19 1 0 0 0 0

2 24 1 0 0 0 0

24 7 1 0 0 0 0

8 1 1 0 0 0 0

3 2 1 0 0 0 0

4 7 1 0 0 0 0

5 6 1 0 0 0 0

9 10 1 0 0 0 0

10 12 1 0 0 0 0

12 11 2 0 0 0 0

12 13 1 0 0 0 0

14 15 1 0 0 0 0

15 17 1 0 0 0 0

17 16 2 0 0 0 0

17 18 1 0 0 0 0

19 20 1 0 0 0 0

20 21 1 0 0 0 0

21 23 1 0 0 0 0

21 22 2 0 0 0 0

24 25 1 0 0 0 0

26 25 1 0 0 0 0

26 27 1 0 0 0 0

26 28 1 0 0 0 0

1 29 1 0 0 0 0

1 30 1 0 0 0 0

2 31 1 0 0 0 0

2 32 1 0 0 0 0

3 33 1 0 0 0 0

3 34 1 0 0 0 0

4 35 1 0 0 0 0

4 36 1 0 0 0 0

5 37 1 0 0 0 0

5 38 1 0 0 0 0

6 39 1 0 0 0 0

6 40 1 0 0 0 0

7 41 1 0 0 0 0

7 42 1 0 0 0 0

8 43 1 0 0 0 0

8 44 1 0 0 0 0

10 45 1 0 0 0 0

10 46 1 0 0 0 0

13 47 1 0 0 0 0

15 48 1 0 0 0 0

15 49 1 0 0 0 0

18 50 1 0 0 0 0

20 51 1 0 0 0 0

20 52 1 0 0 0 0

23 53 1 0 0 0 0

25 54 1 0 0 0 0

25 55 1 0 0 0 0

26 56 1 0 0 0 0

27 57 1 0 0 0 0

28 58 1 0 0 0 0

28 59 1 0 0 0 0

28 60 1 0 0 0 0

M END): 22 ms

reading 60 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

60 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C17H32N4O7

Net Charge

Average Mass

404.45874

Monoisotopic Mass

404.22710

InChI

InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1

InChIKey

IQUHNCOJRJBMSU-CQSZACIVSA-N

SMILES

C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	H₃[(2R)-HP-DO3A] (CHEBI:41974) is a H₃HP-DO3A (CHEBI:37387)

IUPAC Name

2,2',2''-{10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid

Synonym	Source
10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID	PDBeChem

Manual Xref	Database
DO3	PDBeChem
View more database links

Last Modified

10 January 2012

CHEBI:41974 - H3[(2R)-HP-DO3A]

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CHEBI:41974 - H₃[(2R)-HP-DO3A]