3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate (CHEBI:42115)

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CHEBI:42115 - 3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate

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ChEBI Name	*3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate*

ChEBI ID	CHEBI:42115

ChEBI ASCII Name	3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate

Definition	A ketoaldonic acid phosphate consisting of 3-deoxy-α-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8.

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

Supplier Information	ZINC000033820094

Download	Molfile XML SDF

more structures >>

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35 35 0 0 0 999 V2000

-2.6837 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.0139 -2.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.5833 -3.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.4376 -1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.7574 -0.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.5135 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.6627 2.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.0751 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.1776 2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.8827 0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1891 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

0.5644 1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8741 2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

1.7578 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

4.2883 -0.3205 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0

5.7860 0.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

4.5213 -0.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

3.0862 0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

3.8005 -1.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2251 -1.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.1714 -3.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3888 -1.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8255 0.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5082 1.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9140 2.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4751 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

1.8787 0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

4.8386 0.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

6.4745 -0.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.8247 3.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.9448 2.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.4757 1.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.5443 1.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.7123 -0.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.9073 -0.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0

1 3 2 0 0 0

1 4 1 0 0 0

2 21 1 0 0 0

4 5 1 0 0 0

4 11 1 0 0 0

4 20 1 0 0 0

5 6 1 0 0 0

5 34 1 0 0 0

5 35 1 0 0 0

6 7 1 0 0 0

6 8 1 0 0 0

6 32 1 0 0 0

7 33 1 0 0 0

8 9 1 0 0 0

8 10 1 0 0 0

8 30 1 0 0 0

9 31 1 0 0 0

10 11 1 0 0 0

10 12 1 0 0 0

10 23 1 0 0 0

12 13 1 0 0 0

12 14 1 0 0 0

12 24 1 0 0 0

13 25 1 0 0 0

14 18 1 0 0 0

14 26 1 0 0 0

14 27 1 0 0 0

15 16 1 0 0 0

15 17 1 0 0 0

15 18 1 0 0 0

15 19 2 0 0 0

16 29 1 0 0 0

17 28 1 0 0 0

20 22 1 0 0 0

M END): 18 ms

reading 35 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

35 atoms created

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

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Molfile expand

Formula

C8H15O11P

Net Charge

Average Mass

318.17190

Monoisotopic Mass

318.03520

InChI

InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1

InChIKey

IZZNRKJLBIYBJN-HXUQBWEZSA-N

SMILES

O[C@H](COP(O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O

ChEBI Ontology
Outgoing	3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate (CHEBI:42115) has functional parent 3-deoxy-α-D-manno-oct-2-ulopyranosonic acid (CHEBI:43577) 3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate (CHEBI:42115) is a carbohydrate acid derivative (CHEBI:63436) 3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate (CHEBI:42115) is a ketoaldonic acid phosphate (CHEBI:24962) 3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate (CHEBI:42115) is conjugate acid of 3-deoxy-α-D-manno-2-octulosonate-8-phosphate(3−) (CHEBI:85985)

Incoming	3-deoxy-α-D-manno-2-octulosonate-8-phosphate(3−) (CHEBI:85985) is conjugate base of 3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate (CHEBI:42115)

IUPAC Name

3-deoxy-8-O-phosphono-α-D-manno-oct-2-ulopyranosonic acid

Synonym	Source
Kdo8P	ChEBI

Manual Xref	Database
DO8	PDBeChem
View more database links

Registry Number	Type	Source
8646545	Reaxys Registry Number	Reaxys

Last Modified

01 July 2015

CHEBI:42115 - 3-deoxy-α-D-manno-2-octulosonic acid 8-phosphate

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